|
III.G.9.b. |
Bond length differences between fine and ultrafine grids using B3LYP/6-31G*
Sorted by bond length difference.Bond length differences whose absolute value is greater than 0.05 Ångstrom are shown.
| Species | Name | Method/Basis | Atom1 | Atom2 | Bond Length (Ångstrom) | ||
|---|---|---|---|---|---|---|---|
| Fine Grid | Ultrafine Grid | Difference | |||||
| N2O5 | Dinitrogen pentoxide | B3LYP/aug-cc-pVTZ | 2 | 6 | 1.1883 | 3.0540 | -1.8657 |
| C4H6 | 1-Methylcyclopropene | B3LYP/cc-pVDZ | 3 | 10 | 1.4783 | 3.3436 | -1.8653 |
| C4H6 | 1-Methylcyclopropene | B3LYP/aug-cc-pVDZ | 3 | 10 | 1.4783 | 3.3390 | -1.8607 |
| C4H6 | 1-Methylcyclopropene | B3LYP/TZVP | 3 | 10 | 1.4601 | 3.3200 | -1.8599 |
| C4H6 | 1-Methylcyclopropene | B3LYP/6-31G* | 3 | 10 | 1.4792 | 3.3372 | -1.8580 |
| C4H6 | 1-Methylcyclopropene | B3LYP/6-31+G** | 3 | 10 | 1.4793 | 3.3360 | -1.8568 |
| C4H6 | 1-Methylcyclopropene | B3LYP/6-31G** | 3 | 10 | 1.4784 | 3.3348 | -1.8565 |
| C4H6 | 1-Methylcyclopropene | B3LYP/3-21G | 3 | 10 | 1.4782 | 3.3336 | -1.8554 |
| C4H6 | 1-Methylcyclopropene | B3LYP/6-31G(2df,p) | 3 | 10 | 1.4749 | 3.3278 | -1.8528 |
| C4H6 | 1-Methylcyclopropene | B3LYP/6-311G* | 3 | 10 | 1.4763 | 3.3287 | -1.8524 |
| C4H6 | 1-Methylcyclopropene | B3LYP/Def2TZVPP | 3 | 10 | 1.4734 | 3.3182 | -1.8448 |
| C4H6 | 1-Methylcyclopropene | B3LYP/cc-pVTZ | 3 | 10 | 1.4733 | 3.3179 | -1.8446 |
| C4H6 | 1-Methylcyclopropene | B3LYP/aug-cc-pVTZ | 3 | 10 | 1.4731 | 3.3173 | -1.8442 |
| C4H6 | 1-Methylcyclopropene | B3LYP/6-311+G(3df,2p) | 3 | 10 | 1.4738 | 3.3179 | -1.8441 |
| C3H4N2 | 1H-Imidazole | B3LYP/6-31G* | 1 | 2 | 1.3672 | 3.1882 | -1.8210 |
| Ar2 | Argon diatomic | B3LYP/TZVP | 1 | 2 | 4.3659 | 6.1866 | -1.8206 |
| C3H4N2 | 1H-Imidazole | B3LYP/6-31+G** | 1 | 2 | 1.3684 | 3.1870 | -1.8186 |
| C3H4N2 | 1H-Imidazole | B3LYP/cc-pVTZ | 1 | 2 | 1.3624 | 3.1711 | -1.8086 |
| C3H4N2 | 1H-Imidazole | B3LYP/aug-cc-pVTZ | 1 | 2 | 1.3627 | 3.1695 | -1.8069 |
| Si2H4 | Disilene | B3LYP/3-21G | 2 | 5 | 1.4871 | 3.1931 | -1.7060 |
| Si2H4 | Disilene | B3LYP/3-21G | 2 | 5 | 1.4924 | 3.1931 | -1.7006 |
| HClO3 | Chloric Acid | B3LYP/aug-cc-pVDZ | 2 | 5 | 0.9773 | 2.6182 | -1.6409 |
| HClO3 | Chloric Acid | B3LYP/aug-cc-pVDZ | 2 | 5 | 0.9773 | 2.6145 | -1.6373 |
| HClO3 | Chloric Acid | B3LYP/TZVP | 2 | 5 | 0.9759 | 2.6065 | -1.6306 |
| HClO3 | Chloric Acid | B3LYP/TZVP | 2 | 5 | 0.9759 | 2.6051 | -1.6293 |
| Si2H4 | Disilene | B3LYP/6-311G* | 2 | 5 | 1.4765 | 3.1019 | -1.6254 |
| HClO3 | Chloric Acid | B3LYP/cc-pVDZ | 2 | 5 | 0.9823 | 2.6063 | -1.6240 |
| Si2H4 | Disilene | B3LYP/daug-cc-pVDZ | 2 | 5 | 1.4841 | 3.1081 | -1.6239 |
| HClO3 | Chloric Acid | B3LYP/cc-pVDZ | 2 | 5 | 0.9823 | 2.6062 | -1.6239 |
| Si2H4 | Disilene | B3LYP/aug-cc-pVDZ | 2 | 5 | 1.4845 | 3.1078 | -1.6233 |
| Si2H4 | Disilene | B3LYP/cc-pVDZ | 2 | 5 | 1.4866 | 3.1082 | -1.6215 |
| Si2H4 | Disilene | B3LYP/6-311G* | 2 | 5 | 1.4832 | 3.1019 | -1.6187 |
| Si2H4 | Disilene | B3LYP/daug-cc-pVDZ | 2 | 5 | 1.4910 | 3.1081 | -1.6170 |
| Si2H4 | Disilene | B3LYP/aug-cc-pVDZ | 2 | 5 | 1.4914 | 3.1078 | -1.6164 |
| HClO3 | Chloric Acid | B3LYP/6-311G* | 2 | 5 | 0.9760 | 2.5916 | -1.6156 |
| HClO3 | Chloric Acid | B3LYP/6-311G* | 2 | 5 | 0.9760 | 2.5914 | -1.6155 |
| Si2H4 | Disilene | B3LYP/TZVP | 2 | 5 | 1.4786 | 3.0939 | -1.6153 |
| Si2H4 | Disilene | B3LYP/cc-pVDZ | 2 | 5 | 1.4935 | 3.1082 | -1.6146 |
| Si2H4 | Disilene | B3LYP/6-31G* | 2 | 5 | 1.4797 | 3.0908 | -1.6111 |
| HClO3 | Chloric Acid | B3LYP/6-31+G** | 2 | 5 | 0.9794 | 2.5901 | -1.6106 |
| HClO3 | Chloric Acid | B3LYP/6-31+G** | 2 | 5 | 0.9794 | 2.5898 | -1.6104 |
| Si2H4 | Disilene | B3LYP/6-31+G** | 2 | 5 | 1.4774 | 3.0871 | -1.6097 |
| Si2H4 | Disilene | B3LYP/TZVP | 2 | 5 | 1.4852 | 3.0939 | -1.6087 |
| Si2H4 | Disilene | B3LYP/cc-pVTZ | 2 | 5 | 1.4754 | 3.0822 | -1.6068 |
| Si2H4 | Disilene | B3LYP/aug-cc-pVTZ | 2 | 5 | 1.4753 | 3.0815 | -1.6062 |
| Si2H4 | Disilene | B3LYP/daug-cc-pVTZ | 2 | 5 | 1.4752 | 3.0812 | -1.6060 |
| Si2H4 | Disilene | B3LYP/6-31G* | 2 | 5 | 1.4865 | 3.0908 | -1.6043 |
| Si2H4 | Disilene | B3LYP/6-31G** | 2 | 5 | 1.4779 | 3.0815 | -1.6036 |
| Si2H4 | Disilene | B3LYP/6-31+G** | 2 | 5 | 1.4843 | 3.0871 | -1.6029 |
| Si2H4 | Disilene | B3LYP/Def2TZVPP | 2 | 5 | 1.4728 | 3.0750 | -1.6023 |
| Si2H4 | Disilene | B3LYP/cc-pVTZ | 2 | 5 | 1.4810 | 3.0822 | -1.6013 |
| Si2H4 | Disilene | B3LYP/6-311+G(3df,2p) | 2 | 5 | 1.4730 | 3.0739 | -1.6009 |
| Si2H4 | Disilene | B3LYP/aug-cc-pVTZ | 2 | 5 | 1.4808 | 3.0815 | -1.6007 |
| Si2H4 | Disilene | B3LYP/daug-cc-pVTZ | 2 | 5 | 1.4806 | 3.0812 | -1.6006 |
| Si2H4 | Disilene | B3LYP/Def2TZVPP | 2 | 5 | 1.4779 | 3.0750 | -1.5971 |
| Si2H4 | Disilene | B3LYP/6-31G** | 2 | 5 | 1.4845 | 3.0815 | -1.5970 |
| Si2H4 | Disilene | B3LYP/6-311+G(3df,2p) | 2 | 5 | 1.4782 | 3.0739 | -1.5957 |
| HClO3 | Chloric Acid | B3LYP/6-31G** | 2 | 5 | 0.9789 | 2.5709 | -1.5921 |
| HClO3 | Chloric Acid | B3LYP/6-31G** | 2 | 5 | 0.9789 | 2.5702 | -1.5914 |
| Si2H4 | Disilene | B3LYP/6-31G(2df,p) | 2 | 5 | 1.4755 | 3.0643 | -1.5888 |
| HClO3 | Chloric Acid | B3LYP/6-31G* | 2 | 5 | 0.9827 | 2.5714 | -1.5888 |
| HClO3 | Chloric Acid | B3LYP/6-31G* | 2 | 5 | 0.9827 | 2.5713 | -1.5886 |
| Si2H4 | Disilene | B3LYP/6-31G(2df,p) | 2 | 5 | 1.4807 | 3.0643 | -1.5836 |
| HClO3 | Chloric Acid | B3LYP/cc-pVTZ | 2 | 5 | 0.9739 | 2.5430 | -1.5691 |
| HClO3 | Chloric Acid | B3LYP/cc-pVTZ | 2 | 5 | 0.9739 | 2.5368 | -1.5629 |
| HClO3 | Chloric Acid | B3LYP/aug-cc-pVTZ | 2 | 5 | 0.9733 | 2.5333 | -1.5600 |
| HClO3 | Chloric Acid | B3LYP/6-31G(2df,p) | 2 | 5 | 0.9743 | 2.5245 | -1.5502 |
| HClO3 | Chloric Acid | B3LYP/6-31G(2df,p) | 2 | 5 | 0.9743 | 2.5181 | -1.5438 |
| H2Ar | H2 Ar dimer | B3LYP/aug-cc-pVTZ | 1 | 2 | 4.5925 | 6.1353 | -1.5429 |
| HClO3 | Chloric Acid | B3LYP/Def2TZVPP | 2 | 5 | 0.9743 | 2.5070 | -1.5327 |
| HClO3 | Chloric Acid | B3LYP/Def2TZVPP | 2 | 5 | 0.9743 | 2.5033 | -1.5290 |
| C6H12 | Cyclohexane | B3LYP/6-31G* | 2 | 5 | 1.5371 | 3.0568 | -1.5196 |
| HClO3 | Chloric Acid | B3LYP/aug-cc-pVTZ | 2 | 5 | 0.9733 | 2.4848 | -1.5116 |
| Ar2 | Argon diatomic | B3LYP/cc-pVTZ | 1 | 2 | 4.3418 | 5.7399 | -1.3981 |
| N2O5 | Dinitrogen pentoxide | B3LYP/aug-cc-pVTZ | 2 | 6 | 1.6574 | 3.0540 | -1.3966 |
| N2O5 | Dinitrogen pentoxide | B3LYP/aug-cc-pVTZ | 3 | 5 | 1.1881 | 2.5724 | -1.3843 |
| FOO | Dioxygen monofluoride radical | B3LYP/aug-cc-pVTZ | 2 | 3 | 1.6177 | 2.9989 | -1.3812 |
| KCN | Potassium cyanide | B3LYP/6-31+G** | 1 | 3 | 2.4818 | 3.8146 | -1.3328 |
| KCN | Potassium cyanide | B3LYP/6-31G** | 1 | 3 | 2.4538 | 3.7849 | -1.3311 |
| KCN | Potassium cyanide | B3LYP/6-31G* | 1 | 3 | 2.4538 | 3.7849 | -1.3311 |
| KCN | Potassium cyanide | B3LYP/6-311G* | 1 | 3 | 2.4263 | 3.7505 | -1.3242 |
| H2Ar | H2 Ar dimer | B3LYP/6-311G* | 1 | 2 | 4.4628 | 5.7855 | -1.3227 |
| KCN | Potassium cyanide | B3LYP/TZVP | 1 | 3 | 2.5239 | 3.8438 | -1.3200 |
| KCN | Potassium cyanide | B3LYP/6-311+G(3df,2p) | 1 | 3 | 2.4339 | 3.7527 | -1.3188 |
| KCN | Potassium cyanide | B3LYP/3-21G | 1 | 3 | 2.4503 | 3.7683 | -1.3181 |
| NaCN | Sodium Cyanide | B3LYP/aug-cc-pVDZ | 2 | 3 | 2.1155 | 3.4195 | -1.3040 |
| NaCN | Sodium Cyanide | B3LYP/cc-pVDZ | 2 | 3 | 2.1028 | 3.4028 | -1.3000 |
| NaCN | Sodium Cyanide | B3LYP/6-31G* | 2 | 3 | 2.0979 | 3.3960 | -1.2982 |
| NaCN | Sodium Cyanide | B3LYP/6-31G** | 2 | 3 | 2.0979 | 3.3960 | -1.2982 |
| NaCN | Sodium Cyanide | B3LYP/6-311G* | 2 | 3 | 2.1080 | 3.4011 | -1.2930 |
| NaCN | Sodium Cyanide | B3LYP/3-21G | 2 | 3 | 2.0512 | 3.3439 | -1.2927 |
| NaCN | Sodium Cyanide | B3LYP/6-31+G** | 2 | 3 | 2.1157 | 3.4078 | -1.2920 |
| NaCN | Sodium Cyanide | B3LYP/cc-pCVTZ | 2 | 3 | 2.1068 | 3.3969 | -1.2901 |
| NaCN | Sodium Cyanide | B3LYP/cc-pVTZ | 2 | 3 | 2.1139 | 3.4029 | -1.2890 |
| NaCN | Sodium Cyanide | B3LYP/aug-cc-pVTZ | 2 | 3 | 2.1155 | 3.4023 | -1.2867 |
| NaCN | Sodium Cyanide | B3LYP/TZVP | 2 | 3 | 2.1181 | 3.4028 | -1.2847 |
| C6H12 | Cyclohexane | B3LYP/6-31G* | 3 | 6 | 1.5371 | 2.7937 | -1.2565 |
| KCN | Potassium cyanide | B3LYP/6-31+G** | 1 | 3 | 2.5856 | 3.8146 | -1.2290 |
| KCN | Potassium cyanide | B3LYP/6-311+G(3df,2p) | 1 | 3 | 2.5274 | 3.7527 | -1.2253 |
| KCN | Potassium cyanide | B3LYP/6-311G* | 1 | 3 | 2.5253 | 3.7505 | -1.2252 |
| NaCN | Sodium Cyanide | B3LYP/3-21G | 2 | 3 | 2.1189 | 3.3439 | -1.2250 |
| KCN | Potassium cyanide | B3LYP/6-31G** | 1 | 3 | 2.5776 | 3.7849 | -1.2073 |
| KCN | Potassium cyanide | B3LYP/6-31G* | 1 | 3 | 2.5776 | 3.7849 | -1.2073 |
| KCN | Potassium cyanide | B3LYP/TZVP | 1 | 3 | 2.6380 | 3.8438 | -1.2058 |
| NaCN | Sodium Cyanide | B3LYP/6-31+G** | 2 | 3 | 2.2090 | 3.4078 | -1.1987 |
| NaCN | Sodium Cyanide | B3LYP/cc-pVDZ | 2 | 3 | 2.2060 | 3.4028 | -1.1968 |
| NaCN | Sodium Cyanide | B3LYP/aug-cc-pVDZ | 2 | 3 | 2.2268 | 3.4195 | -1.1928 |
| NaCN | Sodium Cyanide | B3LYP/6-31G** | 2 | 3 | 2.2044 | 3.3960 | -1.1917 |
| NaCN | Sodium Cyanide | B3LYP/6-31G* | 2 | 3 | 2.2044 | 3.3960 | -1.1917 |
| KCN | Potassium cyanide | B3LYP/3-21G | 1 | 3 | 2.5803 | 3.7683 | -1.1880 |
| NaCN | Sodium Cyanide | B3LYP/6-311G* | 2 | 3 | 2.2174 | 3.4011 | -1.1837 |
| NaCN | Sodium Cyanide | B3LYP/aug-cc-pVTZ | 2 | 3 | 2.2265 | 3.4023 | -1.1758 |
| NaCN | Sodium Cyanide | B3LYP/TZVP | 2 | 3 | 2.2281 | 3.4028 | -1.1747 |
| NaCN | Sodium Cyanide | B3LYP/cc-pVTZ | 2 | 3 | 2.2292 | 3.4029 | -1.1737 |
| Ar2 | Argon diatomic | B3LYP/cc-pVDZ | 1 | 2 | 4.1903 | 5.3604 | -1.1701 |
| C3H4N2 | 1H-Imidazole | B3LYP/aug-cc-pVTZ | 1 | 6 | 1.0046 | 2.1484 | -1.1438 |
| C3H4N2 | 1H-Imidazole | B3LYP/cc-pVTZ | 1 | 6 | 1.0047 | 2.1475 | -1.1428 |
| C3H4N2 | 1H-Imidazole | B3LYP/6-31+G** | 1 | 6 | 1.0089 | 2.1494 | -1.1405 |
| C3H4N2 | 1H-Imidazole | B3LYP/6-31G* | 1 | 6 | 1.0095 | 2.1483 | -1.1387 |
| C3H4N2 | 1H-Imidazole | B3LYP/6-31+G** | 3 | 8 | 1.0790 | 2.2140 | -1.1349 |
| C3H4N2 | 1H-Imidazole | B3LYP/6-31G* | 3 | 8 | 1.0796 | 2.2112 | -1.1316 |
| C3H4N2 | 1H-Imidazole | B3LYP/aug-cc-pVTZ | 3 | 8 | 1.0747 | 2.2061 | -1.1314 |
| C3H4N2 | 1H-Imidazole | B3LYP/cc-pVTZ | 3 | 8 | 1.0748 | 2.2048 | -1.1301 |
| C3H4N2 | 1H-Imidazole | B3LYP/6-31+G** | 5 | 9 | 1.0806 | 2.1874 | -1.1068 |
| C3H4N2 | 1H-Imidazole | B3LYP/aug-cc-pVTZ | 5 | 9 | 1.0764 | 2.1830 | -1.1066 |
| C3H4N2 | 1H-Imidazole | B3LYP/cc-pVTZ | 5 | 9 | 1.0766 | 2.1821 | -1.1055 |
| C3H4N2 | 1H-Imidazole | B3LYP/6-31G* | 5 | 9 | 1.0817 | 2.1843 | -1.1026 |
| C3H3NO | Isoxazole | B3LYP/6-31+G** | 2 | 7 | 1.0824 | 2.1821 | -1.0997 |
| C3H3NO | Isoxazole | B3LYP/aug-cc-pVTZ | 2 | 7 | 1.0783 | 2.1758 | -1.0975 |
| C3H3NO | Isoxazole | B3LYP/cc-pVTZ | 2 | 7 | 1.0783 | 2.1740 | -1.0957 |
| C3H3NO | Isoxazole | B3LYP/6-31G* | 2 | 7 | 1.0829 | 2.1777 | -1.0948 |
| NaCN | Sodium Cyanide | B3LYP/3-21G | 1 | 3 | 2.1679 | 3.2382 | -1.0703 |
| NaCN | Sodium Cyanide | B3LYP/6-31+G** | 1 | 3 | 2.2347 | 3.2991 | -1.0644 |
| NaCN | Sodium Cyanide | B3LYP/cc-pVDZ | 1 | 3 | 2.2301 | 3.2877 | -1.0576 |
| NaCN | Sodium Cyanide | B3LYP/6-31G** | 1 | 3 | 2.2246 | 3.2804 | -1.0559 |
| NaCN | Sodium Cyanide | B3LYP/6-31G* | 1 | 3 | 2.2246 | 3.2804 | -1.0559 |
| NaCN | Sodium Cyanide | B3LYP/aug-cc-pVDZ | 1 | 3 | 2.2466 | 3.2978 | -1.0512 |
| NaCN | Sodium Cyanide | B3LYP/TZVP | 1 | 3 | 2.2408 | 3.2901 | -1.0494 |
| KCN | Potassium cyanide | B3LYP/3-21G | 1 | 2 | 2.5881 | 3.6345 | -1.0464 |
| NaCN | Sodium Cyanide | B3LYP/aug-cc-pVTZ | 1 | 3 | 2.2411 | 3.2869 | -1.0458 |
| NaCN | Sodium Cyanide | B3LYP/6-311G* | 1 | 3 | 2.2376 | 3.2826 | -1.0451 |
| NaCN | Sodium Cyanide | B3LYP/cc-pVTZ | 1 | 3 | 2.2420 | 3.2859 | -1.0439 |
| LiCN | lithium cyanide | B3LYP/6-31G* | 1 | 2 | 1.9194 | 2.9620 | -1.0426 |
| LiCN | lithium cyanide | B3LYP/6-31G** | 1 | 2 | 1.9194 | 2.9620 | -1.0426 |
| NaCN | Sodium Cyanide | B3LYP/cc-pCVTZ | 1 | 3 | 2.2368 | 3.2775 | -1.0407 |
| LiCN | lithium cyanide | B3LYP/cc-pVDZ | 1 | 2 | 1.9303 | 2.9705 | -1.0402 |
| LiCN | lithium cyanide | B3LYP/6-31+G** | 1 | 2 | 1.9256 | 2.9653 | -1.0397 |
| O3H+ | protonated ozone | B3LYP/Def2TZVPP | 1 | 3 | 1.1641 | 2.2031 | -1.0390 |
| LiCN | lithium cyanide | B3LYP/aug-cc-pVDZ | 1 | 2 | 1.9241 | 2.9620 | -1.0379 |
| LiCN | lithium cyanide | B3LYP/TZVP | 1 | 2 | 1.9166 | 2.9518 | -1.0352 |
| LiCN | lithium cyanide | B3LYP/6-311G* | 1 | 2 | 1.9037 | 2.9354 | -1.0317 |
| LiCN | lithium cyanide | B3LYP/3-21G | 1 | 2 | 1.9076 | 2.9374 | -1.0298 |
| O3H+ | protonated ozone | B3LYP/6-31G(2df,p) | 1 | 3 | 1.1752 | 2.2020 | -1.0267 |
| KCN | Potassium cyanide | B3LYP/6-31+G** | 1 | 2 | 2.6373 | 3.6639 | -1.0265 |
| LiCN | lithium cyanide | B3LYP/cc-pVTZ | 1 | 2 | 1.9044 | 2.9298 | -1.0254 |
| KCN | Potassium cyanide | B3LYP/6-31G** | 1 | 2 | 2.6093 | 3.6345 | -1.0252 |
| KCN | Potassium cyanide | B3LYP/6-31G* | 1 | 2 | 2.6093 | 3.6345 | -1.0252 |
| LiCN | lithium cyanide | B3LYP/cc-pCVTZ | 1 | 2 | 1.9041 | 2.9272 | -1.0231 |
| LiCN | lithium cyanide | B3LYP/aug-cc-pVTZ | 1 | 2 | 1.9075 | 2.9296 | -1.0222 |
| KCN | Potassium cyanide | B3LYP/6-311G* | 1 | 2 | 2.5833 | 3.5995 | -1.0162 |
| KCN | Potassium cyanide | B3LYP/6-311+G(3df,2p) | 1 | 2 | 2.5898 | 3.6055 | -1.0157 |
| KCN | Potassium cyanide | B3LYP/TZVP | 1 | 2 | 2.6788 | 3.6944 | -1.0156 |
| O3H+ | protonated ozone | B3LYP/3-21G | 1 | 3 | 1.2895 | 2.3014 | -1.0119 |
| O3H+ | protonated ozone | B3LYP/TZVP | 1 | 3 | 1.1705 | 2.1737 | -1.0031 |
| N2O5 | Dinitrogen pentoxide | B3LYP/aug-cc-pVTZ | 3 | 5 | 1.5699 | 2.5724 | -1.0025 |
| O3H+ | protonated ozone | B3LYP/6-311G* | 1 | 3 | 1.1696 | 2.1676 | -0.9979 |
| O3H+ | protonated ozone | B3LYP/Def2TZVPP | 1 | 3 | 1.1641 | 2.1600 | -0.9960 |
| O3H+ | protonated ozone | B3LYP/cc-pVDZ | 1 | 3 | 1.1738 | 2.1694 | -0.9956 |
| O3H+ | protonated ozone | B3LYP/aug-cc-pVTZ | 1 | 3 | 1.1696 | 2.1628 | -0.9932 |
| O3H+ | protonated ozone | B3LYP/cc-pVTZ | 1 | 3 | 1.1697 | 2.1624 | -0.9927 |
| O3H+ | protonated ozone | B3LYP/aug-cc-pVDZ | 1 | 3 | 1.1748 | 2.1617 | -0.9869 |
| O3H+ | protonated ozone | B3LYP/6-31+G** | 1 | 3 | 1.1842 | 2.1706 | -0.9864 |
| O3H+ | protonated ozone | B3LYP/6-31G* | 1 | 3 | 1.1852 | 2.1708 | -0.9856 |
| O3H+ | protonated ozone | B3LYP/6-31G** | 1 | 3 | 1.1852 | 2.1698 | -0.9846 |
| O3H+ | protonated ozone | B3LYP/6-31G(2df,p) | 1 | 3 | 1.1752 | 2.1574 | -0.9821 |
| NeH | neon hydrogen | B3LYP/3-21G | 1 | 2 | 2.3490 | 3.3227 | -0.9737 |
| O3H+ | protonated ozone | B3LYP/Def2TZVPP | 2 | 4 | 0.9898 | 1.9250 | -0.9351 |
| O3H+ | protonated ozone | B3LYP/6-31G(2df,p) | 2 | 4 | 0.9953 | 1.9219 | -0.9266 |
| O3H+ | protonated ozone | B3LYP/3-21G | 2 | 4 | 1.0344 | 1.9606 | -0.9262 |
| Ar2 | Argon diatomic | B3LYP/6-311G* | 1 | 2 | 4.8430 | 5.7645 | -0.9215 |
| KCN | Potassium cyanide | B3LYP/6-31G* | 1 | 2 | 2.7149 | 3.6345 | -0.9197 |
| KCN | Potassium cyanide | B3LYP/6-31G** | 1 | 2 | 2.7149 | 3.6345 | -0.9197 |
| Ar2 | Argon diatomic | B3LYP/6-311+G(3df,2p) | 1 | 2 | 4.8528 | 5.7639 | -0.9111 |
| NaCN | Sodium Cyanide | B3LYP/aug-cc-pVTZ | 1 | 3 | 2.3887 | 3.2869 | -0.8982 |
| O3H+ | protonated ozone | B3LYP/6-311G* | 2 | 4 | 0.9926 | 1.8905 | -0.8979 |
| NaCN | Sodium Cyanide | B3LYP/aug-cc-pVDZ | 1 | 3 | 2.4039 | 3.2978 | -0.8940 |
| NaCN | Sodium Cyanide | B3LYP/cc-pVTZ | 1 | 3 | 2.3920 | 3.2859 | -0.8939 |
| O3H+ | protonated ozone | B3LYP/TZVP | 2 | 4 | 0.9954 | 1.8876 | -0.8922 |
| O3H+ | protonated ozone | B3LYP/Def2TZVPP | 2 | 4 | 0.9898 | 1.8773 | -0.8875 |
| HBr- | hydrogen bromide anion | B3LYP/aug-cc-pVTZ | 1 | 2 | 2.1938 | 3.0809 | -0.8871 |
| HBr- | hydrogen bromide anion | B3LYP/aug-cc-pVTZ | 1 | 2 | 2.1938 | 3.0809 | -0.8871 |
| O3H+ | protonated ozone | B3LYP/aug-cc-pVTZ | 2 | 4 | 0.9937 | 1.8805 | -0.8868 |
| O3H+ | protonated ozone | B3LYP/cc-pVTZ | 2 | 4 | 0.9932 | 1.8791 | -0.8859 |
| O3H+ | protonated ozone | B3LYP/aug-cc-pVDZ | 2 | 4 | 0.9972 | 1.8818 | -0.8847 |
| C3H4N2 | 1H-Imidazole | B3LYP/6-31G* | 1 | 3 | 1.3807 | 2.2648 | -0.8841 |
| O3H+ | protonated ozone | B3LYP/6-31+G** | 2 | 4 | 0.9984 | 1.8824 | -0.8840 |
| C3H4N2 | 1H-Imidazole | B3LYP/6-31+G** | 1 | 3 | 1.3813 | 2.2645 | -0.8832 |
| NaCN | Sodium Cyanide | B3LYP/6-311G* | 1 | 3 | 2.3998 | 3.2826 | -0.8829 |
| O3H+ | protonated ozone | B3LYP/cc-pVDZ | 2 | 4 | 1.0016 | 1.8830 | -0.8814 |
| O3H+ | protonated ozone | B3LYP/6-31G** | 2 | 4 | 0.9982 | 1.8784 | -0.8802 |
| O3H+ | protonated ozone | B3LYP/6-31G(2df,p) | 2 | 4 | 0.9953 | 1.8744 | -0.8791 |
| O3H+ | protonated ozone | B3LYP/6-31G* | 2 | 4 | 1.0015 | 1.8798 | -0.8783 |
| C3H4N2 | 1H-Imidazole | B3LYP/cc-pVTZ | 1 | 3 | 1.3759 | 2.2524 | -0.8765 |
| KCN | Potassium cyanide | B3LYP/6-31+G** | 1 | 2 | 2.7881 | 3.6639 | -0.8757 |
| C3H4N2 | 1H-Imidazole | B3LYP/aug-cc-pVTZ | 1 | 3 | 1.3763 | 2.2512 | -0.8750 |
| NaCN | Sodium Cyanide | B3LYP/TZVP | 1 | 3 | 2.4202 | 3.2901 | -0.8699 |
| AlH3+ | aluminum trihydride cation | B3LYP/aug-cc-pVTZ | 1 | 3 | 1.5582 | 2.4247 | -0.8665 |
| KCN | Potassium cyanide | B3LYP/3-21G | 1 | 2 | 2.7760 | 3.6345 | -0.8584 |
| KCN | Potassium cyanide | B3LYP/TZVP | 1 | 2 | 2.8401 | 3.6944 | -0.8543 |
| NaCN | Sodium Cyanide | B3LYP/cc-pVDZ | 1 | 3 | 2.4386 | 3.2877 | -0.8492 |
| NaCN | Sodium Cyanide | B3LYP/6-31+G** | 1 | 3 | 2.4500 | 3.2991 | -0.8491 |
| NaCN | Sodium Cyanide | B3LYP/6-31G** | 1 | 3 | 2.4320 | 3.2804 | -0.8485 |
| NaCN | Sodium Cyanide | B3LYP/6-31G* | 1 | 3 | 2.4320 | 3.2804 | -0.8485 |
| KCN | Potassium cyanide | B3LYP/6-311G* | 1 | 2 | 2.7527 | 3.5995 | -0.8468 |
| KCN | Potassium cyanide | B3LYP/6-311+G(3df,2p) | 1 | 2 | 2.7701 | 3.6055 | -0.8355 |
| H2O- | water anion | B3LYP/6-31G* | 1 | 3 | 1.0823 | 1.9171 | -0.8348 |
| H2O- | water anion | B3LYP/6-31G* | 1 | 3 | 1.0823 | 1.9171 | -0.8348 |
| LiCN | lithium cyanide | B3LYP/6-31G* | 1 | 2 | 2.1677 | 2.9620 | -0.7943 |
| LiCN | lithium cyanide | B3LYP/6-31G** | 1 | 2 | 2.1677 | 2.9620 | -0.7943 |
| LiCN | lithium cyanide | B3LYP/cc-pVDZ | 1 | 2 | 2.1818 | 2.9705 | -0.7887 |
| LiCN | lithium cyanide | B3LYP/6-31+G** | 1 | 2 | 2.1794 | 2.9653 | -0.7859 |
| C4H6 | 1-Methylcyclopropene | B3LYP/TZVP | 3 | 6 | 1.4737 | 2.2577 | -0.7840 |
| LiCN | lithium cyanide | B3LYP/aug-cc-pVDZ | 1 | 2 | 2.1786 | 2.9620 | -0.7834 |
| LiCN | lithium cyanide | B3LYP/TZVP | 1 | 2 | 2.1710 | 2.9518 | -0.7808 |
| AlH3+ | aluminum trihydride cation | B3LYP/aug-cc-pVTZ | 1 | 3 | 1.6461 | 2.4247 | -0.7786 |
| C2H3+ | vinyl cation | B3LYP/6-31G* | 1 | 3 | 1.2890 | 2.0669 | -0.7779 |
| C2H3+ | vinyl cation | B3LYP/6-31G* | 1 | 3 | 1.2890 | 2.0669 | -0.7779 |
| C2H3+ | vinyl cation | B3LYP/6-31G* | 1 | 3 | 1.2890 | 2.0661 | -0.7771 |
| C2H3+ | vinyl cation | B3LYP/6-31G* | 1 | 3 | 1.2890 | 2.0661 | -0.7771 |
| C2H3+ | vinyl cation | B3LYP/6-31+G** | 1 | 3 | 1.2895 | 2.0650 | -0.7754 |
| C2H3+ | vinyl cation | B3LYP/6-31+G** | 1 | 3 | 1.2895 | 2.0650 | -0.7754 |
| C2H3+ | vinyl cation | B3LYP/6-31G** | 1 | 3 | 1.2888 | 2.0641 | -0.7752 |
| C2H3+ | vinyl cation | B3LYP/6-31G** | 1 | 3 | 1.2888 | 2.0641 | -0.7752 |
| C2H3+ | vinyl cation | B3LYP/Def2TZVPP | 1 | 3 | 1.2787 | 2.0531 | -0.7745 |
| C2H3+ | vinyl cation | B3LYP/6-31G(2df,p) | 1 | 3 | 1.2896 | 2.0601 | -0.7704 |
| C2H3+ | vinyl cation | B3LYP/6-31G(2df,p) | 1 | 3 | 1.2896 | 2.0601 | -0.7704 |
| C2H3+ | vinyl cation | B3LYP/aug-cc-pVDZ | 1 | 3 | 1.3000 | 2.0696 | -0.7696 |
| C2H3+ | vinyl cation | B3LYP/aug-cc-pVDZ | 1 | 3 | 1.3000 | 2.0696 | -0.7696 |
| LiCN | lithium cyanide | B3LYP/6-311G* | 1 | 2 | 2.1658 | 2.9354 | -0.7696 |
| C2H3+ | vinyl cation | B3LYP/daug-cc-pVDZ | 1 | 3 | 1.2999 | 2.0693 | -0.7693 |
| C2H3+ | vinyl cation | B3LYP/cc-pVDZ | 1 | 3 | 1.3025 | 2.0716 | -0.7690 |
| C2H3+ | vinyl cation | B3LYP/cc-pVDZ | 1 | 3 | 1.3025 | 2.0716 | -0.7690 |
| H2O- | water anion | B3LYP/3-21G | 1 | 3 | 1.2240 | 1.9929 | -0.7689 |
| H2O- | water anion | B3LYP/3-21G | 1 | 3 | 1.2240 | 1.9929 | -0.7689 |
| C2H3+ | vinyl cation | B3LYP/TZVP | 1 | 3 | 1.2889 | 2.0561 | -0.7672 |
| LiCN | lithium cyanide | B3LYP/cc-pCVTZ | 1 | 2 | 2.1605 | 2.9272 | -0.7668 |
| C2H3+ | vinyl cation | B3LYP/6-311G* | 1 | 3 | 1.2929 | 2.0592 | -0.7663 |
| C2H3+ | vinyl cation | B3LYP/6-311G* | 1 | 3 | 1.2929 | 2.0592 | -0.7663 |
| C2H3+ | vinyl cation | B3LYP/6-311+G(3df,2p) | 1 | 3 | 1.2869 | 2.0530 | -0.7661 |
| C2H3+ | vinyl cation | B3LYP/Def2TZVPP | 1 | 3 | 1.2870 | 2.0531 | -0.7661 |
| C2H3+ | vinyl cation | B3LYP/cc-pVTZ | 1 | 3 | 1.2872 | 2.0529 | -0.7656 |
| C2H3+ | vinyl cation | B3LYP/cc-pVTZ | 1 | 3 | 1.2872 | 2.0529 | -0.7656 |
| S4 | Sulfur tetramer | B3LYP/cc-pCVTZ | 1 | 2 | 2.1170 | 2.8826 | -0.7656 |
| S4 | Sulfur tetramer | B3LYP/6-311+G(3df,2p) | 1 | 2 | 2.1148 | 2.8802 | -0.7654 |
| C2H3+ | vinyl cation | B3LYP/aug-cc-pVTZ | 1 | 3 | 1.2871 | 2.0524 | -0.7653 |
| C2H3+ | vinyl cation | B3LYP/aug-cc-pVTZ | 1 | 3 | 1.2871 | 2.0524 | -0.7653 |
| S4 | Sulfur tetramer | B3LYP/cc-pV(T+d)Z | 1 | 2 | 2.1147 | 2.8800 | -0.7653 |
| C2H3+ | vinyl cation | B3LYP/daug-cc-pVTZ | 1 | 3 | 1.2872 | 2.0524 | -0.7651 |
| S4 | Sulfur tetramer | B3LYP/Def2TZVPP | 1 | 2 | 2.1149 | 2.8800 | -0.7651 |
| S4 | Sulfur tetramer | B3LYP/6-31G(2df,p) | 1 | 2 | 2.1263 | 2.8907 | -0.7644 |
| LiCN | lithium cyanide | B3LYP/aug-cc-pVTZ | 1 | 2 | 2.1674 | 2.9296 | -0.7623 |
| HClO3 | Chloric Acid | B3LYP/6-311G* | 1 | 3 | 1.4823 | 2.2421 | -0.7598 |
| C4H6 | 1-Methylcyclopropene | B3LYP/cc-pVDZ | 3 | 6 | 1.5143 | 2.2741 | -0.7597 |
| HClO3 | Chloric Acid | B3LYP/6-311G* | 1 | 3 | 1.4823 | 2.2417 | -0.7594 |
| S4 | Sulfur tetramer | B3LYP/daug-cc-pVTZ | 1 | 2 | 2.1381 | 2.8961 | -0.7580 |
| S4 | Sulfur tetramer | B3LYP/aug-cc-pVTZ | 1 | 2 | 2.1384 | 2.8961 | -0.7577 |
| C4H6 | 1-Methylcyclopropene | B3LYP/aug-cc-pVDZ | 3 | 6 | 1.5149 | 2.2723 | -0.7575 |
| C2H3+ | vinyl cation | B3LYP/aug-cc-pVTZ | 1 | 3 | 1.2871 | 2.0442 | -0.7572 |
| C2H3+ | vinyl cation | B3LYP/aug-cc-pVTZ | 1 | 3 | 1.2871 | 2.0442 | -0.7572 |
| S4 | Sulfur tetramer | B3LYP/cc-pVTZ | 1 | 2 | 2.1419 | 2.8964 | -0.7545 |
| C4H6 | 1-Methylcyclopropene | B3LYP/6-31G* | 3 | 6 | 1.5117 | 2.2654 | -0.7538 |
| C4H6 | 1-Methylcyclopropene | B3LYP/6-31G** | 3 | 6 | 1.5115 | 2.2648 | -0.7533 |
| C4H6 | 1-Methylcyclopropene | B3LYP/6-31G(2df,p) | 3 | 6 | 1.5081 | 2.2613 | -0.7531 |
| Ar2 | Argon diatomic | B3LYP/6-31+G** | 1 | 2 | 4.9465 | 5.6994 | -0.7529 |
| C4H6 | 1-Methylcyclopropene | B3LYP/6-31+G** | 3 | 6 | 1.5134 | 2.2662 | -0.7528 |
| C2H3+ | vinyl cation | B3LYP/3-21G | 1 | 3 | 1.3200 | 2.0728 | -0.7528 |
| C2H3+ | vinyl cation | B3LYP/3-21G | 1 | 3 | 1.3200 | 2.0728 | -0.7528 |
| C4H6 | 1-Methylcyclopropene | B3LYP/6-311G* | 3 | 6 | 1.5111 | 2.2625 | -0.7514 |
| C4H6 | 1-Methylcyclopropene | B3LYP/6-311+G(3df,2p) | 3 | 6 | 1.5061 | 2.2561 | -0.7501 |
| C4H6 | 1-Methylcyclopropene | B3LYP/aug-cc-pVTZ | 3 | 6 | 1.5065 | 2.2557 | -0.7492 |
| C4H6 | 1-Methylcyclopropene | B3LYP/cc-pVTZ | 3 | 6 | 1.5068 | 2.2556 | -0.7488 |
| C4H6 | 1-Methylcyclopropene | B3LYP/Def2TZVPP | 3 | 6 | 1.5069 | 2.2555 | -0.7486 |
| C4H6 | 1-Methylcyclopropene | B3LYP/3-21G | 5 | 6 | 1.0891 | 1.8354 | -0.7463 |
| HClO3 | Chloric Acid | B3LYP/6-31+G** | 1 | 3 | 1.4892 | 2.2292 | -0.7400 |
| C4H6 | 1-Methylcyclopropene | B3LYP/3-21G | 3 | 6 | 1.5344 | 2.2741 | -0.7397 |
| HClO3 | Chloric Acid | B3LYP/6-31+G** | 1 | 3 | 1.4892 | 2.2288 | -0.7396 |
| C4H6 | 1-Methylcyclopropene | B3LYP/cc-pVDZ | 5 | 6 | 1.1025 | 1.8412 | -0.7387 |
| C4H6 | 1-Methylcyclopropene | B3LYP/aug-cc-pVDZ | 5 | 6 | 1.0988 | 1.8356 | -0.7368 |
| S4 | Sulfur tetramer | B3LYP/daug-cc-pVDZ | 1 | 2 | 2.1919 | 2.9278 | -0.7359 |
| C4H6 | 1-Methylcyclopropene | B3LYP/6-31+G** | 5 | 6 | 1.0950 | 1.8295 | -0.7345 |
| C4H6 | 1-Methylcyclopropene | B3LYP/aug-cc-pVTZ | 5 | 6 | 1.0897 | 1.8230 | -0.7333 |
| C4H6 | 1-Methylcyclopropene | B3LYP/cc-pVTZ | 5 | 6 | 1.0897 | 1.8229 | -0.7332 |
| S4 | Sulfur tetramer | B3LYP/aug-cc-pVDZ | 1 | 2 | 2.1931 | 2.9258 | -0.7327 |
| C4H6 | 1-Methylcyclopropene | B3LYP/Def2TZVPP | 5 | 6 | 1.0904 | 1.8230 | -0.7326 |
| C4H6 | 1-Methylcyclopropene | B3LYP/6-311+G(3df,2p) | 5 | 6 | 1.0903 | 1.8228 | -0.7326 |
| C4H6 | 1-Methylcyclopropene | B3LYP/6-311G* | 5 | 6 | 1.0933 | 1.8250 | -0.7317 |
| HClO3 | Chloric Acid | B3LYP/TZVP | 1 | 3 | 1.4954 | 2.2265 | -0.7311 |
| C4H6 | 1-Methylcyclopropene | B3LYP/6-31G** | 5 | 6 | 1.0952 | 1.8247 | -0.7295 |
| C4H6 | 1-Methylcyclopropene | B3LYP/6-31G(2df,p) | 5 | 6 | 1.0943 | 1.8236 | -0.7293 |
| C4H6 | 1-Methylcyclopropene | B3LYP/6-31G* | 5 | 6 | 1.0963 | 1.8253 | -0.7291 |
| HClO3 | Chloric Acid | B3LYP/TZVP | 1 | 3 | 1.4954 | 2.2240 | -0.7286 |
| S4 | Sulfur tetramer | B3LYP/6-31G** | 1 | 2 | 2.1969 | 2.9251 | -0.7282 |
| S4 | Sulfur tetramer | B3LYP/6-31G* | 1 | 2 | 2.1969 | 2.9251 | -0.7282 |
| S4 | Sulfur tetramer | B3LYP/6-311+G(3df,2p) | 3 | 4 | 2.5583 | 3.2863 | -0.7280 |
| S4 | Sulfur tetramer | B3LYP/6-31+G** | 1 | 2 | 2.1978 | 2.9230 | -0.7252 |
| LiCN | lithium cyanide | B3LYP/3-21G | 1 | 2 | 2.2130 | 2.9374 | -0.7244 |
| C4H6 | 1-Methylcyclopropene | B3LYP/TZVP | 5 | 6 | 1.1009 | 1.8249 | -0.7241 |
| S4 | Sulfur tetramer | B3LYP/cc-pCVTZ | 3 | 4 | 2.5559 | 3.2780 | -0.7221 |
| HClO3 | Chloric Acid | B3LYP/6-31G* | 1 | 3 | 1.4856 | 2.2076 | -0.7219 |
| HClO3 | Chloric Acid | B3LYP/6-31G* | 1 | 3 | 1.4856 | 2.2072 | -0.7216 |
| S4 | Sulfur tetramer | B3LYP/cc-pV(T+d)Z | 3 | 4 | 2.5553 | 3.2764 | -0.7211 |
| S4 | Sulfur tetramer | B3LYP/TZVP | 1 | 2 | 2.2075 | 2.9263 | -0.7187 |
| HClO3 | Chloric Acid | B3LYP/6-31G** | 1 | 3 | 1.4860 | 2.2042 | -0.7182 |
| S4 | Sulfur tetramer | B3LYP/Def2TZVPP | 3 | 4 | 2.5542 | 3.2723 | -0.7181 |
| HClO3 | Chloric Acid | B3LYP/6-31G** | 1 | 3 | 1.4860 | 2.2041 | -0.7180 |
| HClO3 | Chloric Acid | B3LYP/Def2TZVPP | 1 | 3 | 1.4565 | 2.1734 | -0.7169 |
| HClO3 | Chloric Acid | B3LYP/cc-pVTZ | 1 | 3 | 1.4675 | 2.1814 | -0.7139 |
| HClO3 | Chloric Acid | B3LYP/aug-cc-pVDZ | 1 | 3 | 1.5113 | 2.2250 | -0.7137 |
| S4 | Sulfur tetramer | B3LYP/6-31G(2df,p) | 3 | 4 | 2.5593 | 3.2724 | -0.7131 |
| HClO3 | Chloric Acid | B3LYP/aug-cc-pVTZ | 1 | 3 | 1.4703 | 2.1803 | -0.7100 |
| HClO3 | Chloric Acid | B3LYP/6-31G(2df,p) | 1 | 3 | 1.4602 | 2.1693 | -0.7091 |
| S4 | Sulfur tetramer | B3LYP/cc-pVDZ | 1 | 2 | 2.2265 | 2.9350 | -0.7085 |
| HClO3 | Chloric Acid | B3LYP/Def2TZVPP | 1 | 3 | 1.4565 | 2.1648 | -0.7083 |
| HClO3 | Chloric Acid | B3LYP/cc-pVTZ | 1 | 3 | 1.4675 | 2.1740 | -0.7065 |
| HClO3 | Chloric Acid | B3LYP/cc-pVDZ | 1 | 3 | 1.5004 | 2.2038 | -0.7033 |
| HClO3 | Chloric Acid | B3LYP/cc-pVDZ | 1 | 3 | 1.5004 | 2.2033 | -0.7029 |
| S4 | Sulfur tetramer | B3LYP/6-311G* | 1 | 2 | 2.2272 | 2.9285 | -0.7013 |
| HClO3 | Chloric Acid | B3LYP/aug-cc-pVDZ | 1 | 3 | 1.5113 | 2.2118 | -0.7006 |
| HClO3 | Chloric Acid | B3LYP/6-31G(2df,p) | 1 | 3 | 1.4602 | 2.1577 | -0.6975 |
| NaCN | Sodium Cyanide | B3LYP/3-21G | 1 | 3 | 2.5410 | 3.2382 | -0.6972 |
| S4 | Sulfur tetramer | B3LYP/daug-cc-pVTZ | 3 | 4 | 2.5677 | 3.2646 | -0.6969 |
| S4 | Sulfur tetramer | B3LYP/aug-cc-pVTZ | 3 | 4 | 2.5678 | 3.2634 | -0.6957 |
| C4H6 | 1-Methylcyclopropene | B3LYP/cc-pVDZ | 8 | 10 | 1.1010 | 1.7906 | -0.6896 |
| C4H6 | 1-Methylcyclopropene | B3LYP/aug-cc-pVDZ | 8 | 10 | 1.0985 | 1.7880 | -0.6895 |
| HClO3 | Chloric Acid | B3LYP/aug-cc-pVTZ | 1 | 3 | 1.4703 | 2.1597 | -0.6894 |
| C4H6 | 1-Methylcyclopropene | B3LYP/3-21G | 8 | 10 | 1.0948 | 1.7827 | -0.6879 |
| C4H6 | 1-Methylcyclopropene | B3LYP/6-31+G** | 8 | 10 | 1.0945 | 1.7804 | -0.6859 |
| C4H6 | 1-Methylcyclopropene | B3LYP/6-31G** | 8 | 10 | 1.0941 | 1.7785 | -0.6844 |
| C4H6 | 1-Methylcyclopropene | B3LYP/6-31G* | 8 | 10 | 1.0952 | 1.7796 | -0.6844 |
| C4H6 | 1-Methylcyclopropene | B3LYP/6-31G(2df,p) | 8 | 10 | 1.0940 | 1.7777 | -0.6837 |
| C4H6 | 1-Methylcyclopropene | B3LYP/aug-cc-pVTZ | 8 | 10 | 1.0900 | 1.7733 | -0.6833 |
| C4H6 | 1-Methylcyclopropene | B3LYP/Def2TZVPP | 8 | 10 | 1.0902 | 1.7734 | -0.6832 |
| C4H6 | 1-Methylcyclopropene | B3LYP/cc-pVTZ | 8 | 10 | 1.0901 | 1.7733 | -0.6832 |
| C4H6 | 1-Methylcyclopropene | B3LYP/TZVP | 8 | 10 | 1.0925 | 1.7755 | -0.6830 |
| C4H6 | 1-Methylcyclopropene | B3LYP/6-311+G(3df,2p) | 8 | 10 | 1.0901 | 1.7729 | -0.6828 |
| C4H6 | 1-Methylcyclopropene | B3LYP/6-311G* | 8 | 10 | 1.0927 | 1.7750 | -0.6823 |
| S4 | Sulfur tetramer | B3LYP/cc-pVTZ | 3 | 4 | 2.5689 | 3.2499 | -0.6811 |
| C4H6 | 1-Methylcyclopropene | B3LYP/TZVP | 9 | 10 | 1.0819 | 1.7568 | -0.6749 |
| C4H6 | 1-Methylcyclopropene | B3LYP/3-21G | 9 | 10 | 1.0977 | 1.7666 | -0.6690 |
| C4H6 | 1-Methylcyclopropene | B3LYP/aug-cc-pVDZ | 9 | 10 | 1.1010 | 1.7689 | -0.6680 |
| C4H6 | 1-Methylcyclopropene | B3LYP/cc-pVDZ | 9 | 10 | 1.1037 | 1.7697 | -0.6659 |
| C4H6 | 1-Methylcyclopropene | B3LYP/6-31+G** | 9 | 10 | 1.0969 | 1.7619 | -0.6650 |
| C4H6 | 1-Methylcyclopropene | B3LYP/6-31G* | 9 | 10 | 1.0977 | 1.7618 | -0.6641 |
| C4H6 | 1-Methylcyclopropene | B3LYP/6-31G** | 9 | 10 | 1.0966 | 1.7602 | -0.6636 |
| C4H6 | 1-Methylcyclopropene | B3LYP/6-31G(2df,p) | 9 | 10 | 1.0965 | 1.7585 | -0.6620 |
| C4H6 | 1-Methylcyclopropene | B3LYP/aug-cc-pVTZ | 9 | 10 | 1.0926 | 1.7544 | -0.6618 |
| C4H6 | 1-Methylcyclopropene | B3LYP/Def2TZVPP | 9 | 10 | 1.0926 | 1.7544 | -0.6618 |
| C4H6 | 1-Methylcyclopropene | B3LYP/cc-pVTZ | 9 | 10 | 1.0928 | 1.7543 | -0.6616 |
| C4H6 | 1-Methylcyclopropene | B3LYP/6-311+G(3df,2p) | 9 | 10 | 1.0926 | 1.7542 | -0.6615 |
| C4H6 | 1-Methylcyclopropene | B3LYP/6-311G* | 9 | 10 | 1.0952 | 1.7562 | -0.6610 |
| Si2H4 | Disilene | B3LYP/3-21G | 1 | 2 | 2.1519 | 2.8110 | -0.6591 |
| S4 | Sulfur tetramer | B3LYP/6-31+G** | 3 | 4 | 2.6136 | 3.2518 | -0.6383 |
| Si2H4 | Disilene | B3LYP/3-21G | 1 | 2 | 2.1767 | 2.8110 | -0.6343 |
| S4 | Sulfur tetramer | B3LYP/6-31G** | 3 | 4 | 2.6140 | 3.2477 | -0.6337 |
| S4 | Sulfur tetramer | B3LYP/6-31G* | 3 | 4 | 2.6140 | 3.2477 | -0.6337 |
| H2- | hydrogen diatomic anion | B3LYP/aug-cc-pVTZ | 1 | 2 | 0.7570 | 1.3880 | -0.6309 |
| H2- | hydrogen diatomic anion | B3LYP/aug-cc-pVTZ | 1 | 2 | 0.7571 | 1.3880 | -0.6309 |
| H2O- | water anion | B3LYP/aug-cc-pVTZ | 1 | 3 | 0.9712 | 1.5916 | -0.6204 |
| H2O- | water anion | B3LYP/aug-cc-pVTZ | 1 | 3 | 0.9713 | 1.5916 | -0.6203 |
| H2O- | water anion | B3LYP/aug-cc-pVTZ | 1 | 3 | 0.9713 | 1.5916 | -0.6203 |
| S4 | Sulfur tetramer | B3LYP/daug-cc-pVDZ | 3 | 4 | 2.5938 | 3.2050 | -0.6112 |
| S4 | Sulfur tetramer | B3LYP/aug-cc-pVDZ | 3 | 4 | 2.5948 | 3.2018 | -0.6070 |
| HF- | hydrogen fluoride anion | B3LYP/aug-cc-pVTZ | 1 | 2 | 0.9484 | 1.5466 | -0.5982 |
| S4 | Sulfur tetramer | B3LYP/TZVP | 3 | 4 | 2.6045 | 3.2023 | -0.5978 |
| S4 | Sulfur tetramer | B3LYP/6-311G* | 3 | 4 | 2.6157 | 3.2051 | -0.5894 |
| NeH | neon hydrogen | B3LYP/6-31G** | 1 | 2 | 2.7590 | 3.3458 | -0.5868 |
| C2H5+ | Ethyl cation | B3LYP/aug-cc-pVTZ | 1 | 3 | 1.3189 | 1.8973 | -0.5785 |
| NF3- | Nitrogen trifluoride anion | B3LYP/aug-cc-pVTZ | 1 | 4 | 1.6344 | 2.2078 | -0.5734 |
| NeH | neon hydrogen | B3LYP/6-31G* | 1 | 2 | 2.7756 | 3.3459 | -0.5703 |
| Al2 | Aluminum diatomic | B3LYP/6-31G* | 1 | 2 | 2.5138 | 3.0654 | -0.5517 |
| Al2 | Aluminum diatomic | B3LYP/6-31G* | 1 | 2 | 2.5138 | 3.0654 | -0.5517 |
| S4 | Sulfur tetramer | B3LYP/cc-pVDZ | 3 | 4 | 2.6053 | 3.1429 | -0.5376 |
| Si2H4 | Disilene | B3LYP/6-311G* | 1 | 2 | 2.1388 | 2.6763 | -0.5375 |
| Si2H4 | Disilene | B3LYP/cc-pVDZ | 1 | 2 | 2.1452 | 2.6760 | -0.5309 |
| Si2H4 | Disilene | B3LYP/6-31G* | 1 | 2 | 2.1422 | 2.6676 | -0.5255 |
| Si2H4 | Disilene | B3LYP/aug-cc-pVDZ | 1 | 2 | 2.1462 | 2.6695 | -0.5233 |
| C2H6+ | ethane cation | B3LYP/6-31G* | 1 | 2 | 1.4407 | 1.9638 | -0.5230 |
| Si2H4 | Disilene | B3LYP/daug-cc-pVDZ | 1 | 2 | 2.1461 | 2.6689 | -0.5229 |
| Al2 | Aluminum diatomic | B3LYP/aug-cc-pVTZ | 1 | 2 | 2.5073 | 3.0298 | -0.5225 |
| Al2 | Aluminum diatomic | B3LYP/aug-cc-pVTZ | 1 | 2 | 2.5073 | 3.0298 | -0.5225 |
| Si2H4 | Disilene | B3LYP/TZVP | 1 | 2 | 2.1419 | 2.6619 | -0.5201 |
| C2H6+ | ethane cation | B3LYP/6-31G* | 1 | 2 | 1.4440 | 1.9638 | -0.5198 |
| Si2H4 | Disilene | B3LYP/6-31G** | 1 | 2 | 2.1427 | 2.6580 | -0.5153 |
| Si2H4 | Disilene | B3LYP/6-31+G** | 1 | 2 | 2.1433 | 2.6575 | -0.5142 |
| ClF- | clorine monofluoride anion | B3LYP/aug-cc-pVTZ | 1 | 2 | 2.2764 | 2.7855 | -0.5091 |
| Si2H4 | Disilene | B3LYP/cc-pVTZ | 1 | 2 | 2.1374 | 2.6460 | -0.5086 |
| H2Ar | H2 Ar dimer | B3LYP/aug-cc-pVDZ | 1 | 2 | 3.8475 | 4.3559 | -0.5085 |
| Be2 | Beryllium diatomic | B3LYP/6-31G* | 1 | 2 | 2.0066 | 2.5136 | -0.5070 |
| Be2 | Beryllium diatomic | B3LYP/6-31G* | 1 | 2 | 2.0069 | 2.5136 | -0.5067 |
| Si2H4 | Disilene | B3LYP/daug-cc-pVTZ | 1 | 2 | 2.1379 | 2.6442 | -0.5064 |
| Si2H4 | Disilene | B3LYP/aug-cc-pVTZ | 1 | 2 | 2.1380 | 2.6441 | -0.5061 |
| Si2H4 | Disilene | B3LYP/6-31G(2df,p) | 1 | 2 | 2.1361 | 2.6404 | -0.5043 |
| Si2H4 | Disilene | B3LYP/6-311+G(3df,2p) | 1 | 2 | 2.1337 | 2.6367 | -0.5030 |
| Si2H4 | Disilene | B3LYP/Def2TZVPP | 1 | 2 | 2.1332 | 2.6355 | -0.5024 |
| Si2H4 | Disilene | B3LYP/6-311G* | 1 | 2 | 2.1748 | 2.6763 | -0.5014 |
| NF3- | Nitrogen trifluoride anion | B3LYP/6-31G* | 1 | 4 | 1.6296 | 2.1289 | -0.4993 |
| Si2H4 | Disilene | B3LYP/cc-pVDZ | 1 | 2 | 2.1786 | 2.6760 | -0.4975 |
| Be2 | Beryllium diatomic | B3LYP/cc-pVDZ | 1 | 2 | 2.0144 | 2.5083 | -0.4939 |
| Si2H4 | Disilene | B3LYP/aug-cc-pVDZ | 1 | 2 | 2.1793 | 2.6695 | -0.4902 |
| Si2H4 | Disilene | B3LYP/daug-cc-pVDZ | 1 | 2 | 2.1791 | 2.6689 | -0.4898 |
| Si2H4 | Disilene | B3LYP/6-31G* | 1 | 2 | 2.1790 | 2.6676 | -0.4887 |
| Be2 | Beryllium diatomic | B3LYP/aug-cc-pVDZ | 1 | 2 | 2.0143 | 2.5028 | -0.4884 |
| Si2H4 | Disilene | B3LYP/TZVP | 1 | 2 | 2.1747 | 2.6619 | -0.4872 |
| Si2H4 | Disilene | B3LYP/6-31G** | 1 | 2 | 2.1774 | 2.6580 | -0.4806 |
| Be2 | Beryllium diatomic | B3LYP/cc-pVTZ | 1 | 2 | 2.0032 | 2.4834 | -0.4802 |
| Be2 | Beryllium diatomic | B3LYP/cc-pVTZ | 1 | 2 | 2.0035 | 2.4834 | -0.4799 |
| Si2H4 | Disilene | B3LYP/cc-pVTZ | 1 | 2 | 2.1661 | 2.6460 | -0.4798 |
| Be2 | Beryllium diatomic | B3LYP/aug-cc-pVTZ | 1 | 2 | 2.0028 | 2.4823 | -0.4795 |
| Si2H4 | Disilene | B3LYP/daug-cc-pVTZ | 1 | 2 | 2.1657 | 2.6442 | -0.4785 |
| Si2H4 | Disilene | B3LYP/6-31+G** | 1 | 2 | 2.1792 | 2.6575 | -0.4783 |
| Si2H4 | Disilene | B3LYP/aug-cc-pVTZ | 1 | 2 | 2.1661 | 2.6441 | -0.4780 |
| Ar2 | Argon diatomic | B3LYP/aug-cc-pVDZ | 1 | 2 | 4.3388 | 4.8152 | -0.4764 |
| Si2H4 | Disilene | B3LYP/6-31G(2df,p) | 1 | 2 | 2.1641 | 2.6404 | -0.4763 |
| Si2H4 | Disilene | B3LYP/6-311+G(3df,2p) | 1 | 2 | 2.1611 | 2.6367 | -0.4756 |
| Si2H4 | Disilene | B3LYP/Def2TZVPP | 1 | 2 | 2.1601 | 2.6355 | -0.4755 |
| NaF+ | sodium fluoride cation | B3LYP/Def2TZVPP | 1 | 2 | 2.0189 | 2.4830 | -0.4641 |
| NeH | neon hydrogen | B3LYP/cc-pVDZ | 1 | 2 | 2.7451 | 3.2035 | -0.4584 |
| HBS | hydrogen boron sulfide | B3LYP/3-21G | 1 | 3 | 1.1686 | 1.6254 | -0.4568 |
| GaAs | Gallium arsenide | B3LYP/3-21G | 1 | 2 | 2.1827 | 2.6368 | -0.4541 |
| GaAs | Gallium arsenide | B3LYP/3-21G | 1 | 2 | 2.1827 | 2.6368 | -0.4541 |
| GaAs | Gallium arsenide | B3LYP/3-21G | 1 | 2 | 2.1829 | 2.6368 | -0.4539 |
| GaAs | Gallium arsenide | B3LYP/3-21G | 1 | 2 | 2.1829 | 2.6368 | -0.4539 |
| B2+ | Boron diatomic cation | B3LYP/3-21G | 1 | 2 | 1.8622 | 2.3121 | -0.4499 |
| BrF- | bromine fluoride anion | B3LYP/aug-cc-pVTZ | 1 | 2 | 2.3398 | 2.7882 | -0.4484 |
| S4 | Sulfur tetramer | B3LYP/3-21G | 3 | 4 | 2.7295 | 3.1768 | -0.4473 |
| S4 | Sulfur tetramer | B3LYP/3-21G | 1 | 2 | 2.7301 | 3.1768 | -0.4467 |
| S4 | Sulfur tetramer | B3LYP/3-21G | 3 | 4 | 2.7301 | 3.1768 | -0.4467 |
| S4 | Sulfur tetramer | B3LYP/3-21G | 1 | 2 | 2.7308 | 3.1768 | -0.4460 |
| S4 | Sulfur tetramer | B3LYP/6-311+G(3df,2p) | 1 | 2 | 2.1148 | 2.5583 | -0.4435 |
| S4 | Sulfur tetramer | B3LYP/cc-pV(T+d)Z | 1 | 2 | 2.1147 | 2.5553 | -0.4407 |
| S4 | Sulfur tetramer | B3LYP/Def2TZVPP | 1 | 2 | 2.1149 | 2.5542 | -0.4393 |
| S4 | Sulfur tetramer | B3LYP/cc-pCVTZ | 1 | 2 | 2.1170 | 2.5559 | -0.4389 |
| S4 | Sulfur tetramer | B3LYP/6-31G(2df,p) | 1 | 2 | 2.1263 | 2.5593 | -0.4330 |
| S4 | Sulfur tetramer | B3LYP/daug-cc-pVTZ | 1 | 2 | 2.1381 | 2.5677 | -0.4295 |
| S4 | Sulfur tetramer | B3LYP/aug-cc-pVTZ | 1 | 2 | 2.1384 | 2.5678 | -0.4294 |
| S4 | Sulfur tetramer | B3LYP/cc-pVTZ | 1 | 2 | 2.1419 | 2.5689 | -0.4270 |
| Mg2 | Magnesium diatomic | B3LYP/TZVP | 1 | 2 | 9.4322 | 9.8524 | -0.4202 |
| H2Ar | H2 Ar dimer | B3LYP/6-31+G** | 1 | 2 | 4.3039 | 4.7227 | -0.4188 |
| S4 | Sulfur tetramer | B3LYP/6-31G** | 1 | 2 | 2.1969 | 2.6140 | -0.4172 |
| S4 | Sulfur tetramer | B3LYP/6-31G* | 1 | 2 | 2.1969 | 2.6140 | -0.4172 |
| C4H6 | 1-Methylcyclopropene | B3LYP/cc-pVTZ | 2 | 6 | 1.0895 | 1.5058 | -0.4163 |
| S4 | Sulfur tetramer | B3LYP/6-31+G** | 1 | 2 | 2.1978 | 2.6136 | -0.4158 |
| C4H6 | 1-Methylcyclopropene | B3LYP/aug-cc-pVTZ | 2 | 6 | 1.0893 | 1.5044 | -0.4150 |
| C4H6 | 1-Methylcyclopropene | B3LYP/6-31G* | 2 | 6 | 1.0963 | 1.5076 | -0.4114 |
| S4 | Sulfur tetramer | B3LYP/6-311+G(3df,2p) | 3 | 4 | 2.8802 | 3.2863 | -0.4062 |
| S4 | Sulfur tetramer | B3LYP/daug-cc-pVDZ | 1 | 2 | 2.1919 | 2.5938 | -0.4020 |
| S4 | Sulfur tetramer | B3LYP/aug-cc-pVDZ | 1 | 2 | 2.1931 | 2.5948 | -0.4017 |
| S4 | Sulfur tetramer | B3LYP/TZVP | 1 | 2 | 2.2075 | 2.6045 | -0.3969 |
| S4 | Sulfur tetramer | B3LYP/cc-pV(T+d)Z | 3 | 4 | 2.8800 | 3.2764 | -0.3964 |
| S4 | Sulfur tetramer | B3LYP/cc-pCVTZ | 3 | 4 | 2.8826 | 3.2780 | -0.3954 |
| AlGa | Aluminum Gallium | B3LYP/3-21G | 1 | 2 | 2.7628 | 3.1572 | -0.3945 |
| S4 | Sulfur tetramer | B3LYP/Def2TZVPP | 3 | 4 | 2.8800 | 3.2723 | -0.3923 |
| S4 | Sulfur tetramer | B3LYP/6-311G* | 1 | 2 | 2.2272 | 2.6157 | -0.3885 |
| S4 | Sulfur tetramer | B3LYP/6-31G(2df,p) | 3 | 4 | 2.8907 | 3.2724 | -0.3816 |
| S4 | Sulfur tetramer | B3LYP/cc-pVDZ | 1 | 2 | 2.2265 | 2.6053 | -0.3788 |
| S4 | Sulfur tetramer | B3LYP/daug-cc-pVTZ | 3 | 4 | 2.8961 | 3.2646 | -0.3685 |
| S4 | Sulfur tetramer | B3LYP/aug-cc-pVTZ | 3 | 4 | 2.8961 | 3.2634 | -0.3673 |
| Be2 | Beryllium diatomic | B3LYP/TZVP | 1 | 2 | 2.0057 | 2.3627 | -0.3570 |
| LiF+ | lithium fluoride cation | B3LYP/Def2TZVPP | 1 | 2 | 1.6835 | 2.0389 | -0.3554 |
| S4 | Sulfur tetramer | B3LYP/cc-pVTZ | 3 | 4 | 2.8964 | 3.2499 | -0.3535 |
| B2+ | Boron diatomic cation | B3LYP/6-31G** | 1 | 2 | 1.8258 | 2.1785 | -0.3527 |
| B2+ | Boron diatomic cation | B3LYP/6-31G* | 1 | 2 | 1.8258 | 2.1785 | -0.3527 |
| B2+ | Boron diatomic cation | B3LYP/aug-cc-pVTZ | 1 | 2 | 1.8205 | 2.1730 | -0.3526 |
| B2+ | Boron diatomic cation | B3LYP/cc-pVTZ | 1 | 2 | 1.8193 | 2.1718 | -0.3525 |
| B2+ | Boron diatomic cation | B3LYP/cc-pVDZ | 1 | 2 | 1.8320 | 2.1771 | -0.3451 |
| B2+ | Boron diatomic cation | B3LYP/6-31+G** | 1 | 2 | 1.8260 | 2.1708 | -0.3448 |
| B2+ | Boron diatomic cation | B3LYP/6-311G* | 1 | 2 | 1.8227 | 2.1658 | -0.3431 |
| B2+ | Boron diatomic cation | B3LYP/aug-cc-pVDZ | 1 | 2 | 1.8348 | 2.1769 | -0.3421 |
| AlGa | Aluminum Gallium | B3LYP/6-31G** | 1 | 2 | 2.7173 | 3.0562 | -0.3389 |
| AlGa | Aluminum Gallium | B3LYP/6-31G* | 1 | 2 | 2.7173 | 3.0562 | -0.3389 |
| S4 | Sulfur tetramer | B3LYP/daug-cc-pVDZ | 1 | 2 | 2.5938 | 2.9278 | -0.3339 |
| S4 | Sulfur tetramer | B3LYP/daug-cc-pVDZ | 3 | 4 | 2.5938 | 2.9278 | -0.3339 |
| S4 | Sulfur tetramer | B3LYP/6-31G(2df,p) | 1 | 2 | 2.5593 | 2.8907 | -0.3314 |
| S4 | Sulfur tetramer | B3LYP/6-31G(2df,p) | 3 | 4 | 2.5593 | 2.8907 | -0.3314 |
| S4 | Sulfur tetramer | B3LYP/aug-cc-pVDZ | 1 | 2 | 2.5948 | 2.9258 | -0.3310 |
| S4 | Sulfur tetramer | B3LYP/aug-cc-pVDZ | 3 | 4 | 2.5948 | 2.9258 | -0.3310 |
| S4 | Sulfur tetramer | B3LYP/cc-pVDZ | 3 | 4 | 2.6053 | 2.9350 | -0.3298 |
| S4 | Sulfur tetramer | B3LYP/cc-pVDZ | 1 | 2 | 2.6053 | 2.9350 | -0.3298 |
| S4 | Sulfur tetramer | B3LYP/6-31+G** | 3 | 4 | 2.9230 | 3.2518 | -0.3288 |
| S4 | Sulfur tetramer | B3LYP/daug-cc-pVTZ | 3 | 4 | 2.5677 | 2.8961 | -0.3284 |
| S4 | Sulfur tetramer | B3LYP/daug-cc-pVTZ | 1 | 2 | 2.5677 | 2.8961 | -0.3284 |
| S4 | Sulfur tetramer | B3LYP/aug-cc-pVTZ | 3 | 4 | 2.5678 | 2.8961 | -0.3283 |
| S4 | Sulfur tetramer | B3LYP/aug-cc-pVTZ | 1 | 2 | 2.5678 | 2.8961 | -0.3283 |
| S4 | Sulfur tetramer | B3LYP/cc-pVTZ | 3 | 4 | 2.5689 | 2.8964 | -0.3275 |
| S4 | Sulfur tetramer | B3LYP/cc-pVTZ | 1 | 2 | 2.5689 | 2.8964 | -0.3275 |
| Si2H2 | disilyne | B3LYP/3-21G | 1 | 2 | 1.9967 | 2.3240 | -0.3273 |
| S4 | Sulfur tetramer | B3LYP/cc-pCVTZ | 1 | 2 | 2.5559 | 2.8826 | -0.3267 |
| S4 | Sulfur tetramer | B3LYP/cc-pCVTZ | 3 | 4 | 2.5559 | 2.8826 | -0.3267 |
| S4 | Sulfur tetramer | B3LYP/Def2TZVPP | 3 | 4 | 2.5542 | 2.8800 | -0.3258 |
| S4 | Sulfur tetramer | B3LYP/Def2TZVPP | 1 | 2 | 2.5542 | 2.8800 | -0.3258 |
| AlH3+ | aluminum trihydride cation | B3LYP/6-31G* | 1 | 2 | 1.6514 | 1.9764 | -0.3250 |
| S4 | Sulfur tetramer | B3LYP/cc-pV(T+d)Z | 3 | 4 | 2.5553 | 2.8800 | -0.3247 |
| S4 | Sulfur tetramer | B3LYP/cc-pV(T+d)Z | 1 | 2 | 2.5553 | 2.8800 | -0.3247 |
| AlGa | Aluminum Gallium | B3LYP/TZVP | 1 | 2 | 2.7480 | 3.0712 | -0.3231 |
| S4 | Sulfur tetramer | B3LYP/6-31G** | 3 | 4 | 2.9251 | 3.2477 | -0.3226 |
| S4 | Sulfur tetramer | B3LYP/6-31G* | 3 | 4 | 2.9251 | 3.2477 | -0.3226 |
| AlGa | Aluminum Gallium | B3LYP/6-31+G** | 1 | 2 | 2.7096 | 3.0321 | -0.3225 |
| AlGa | Aluminum Gallium | B3LYP/cc-pVDZ | 1 | 2 | 2.7593 | 3.0817 | -0.3224 |
| S4 | Sulfur tetramer | B3LYP/6-311+G(3df,2p) | 1 | 2 | 2.5583 | 2.8802 | -0.3219 |
| S4 | Sulfur tetramer | B3LYP/6-311+G(3df,2p) | 3 | 4 | 2.5583 | 2.8802 | -0.3219 |
| S4 | Sulfur tetramer | B3LYP/TZVP | 1 | 2 | 2.6045 | 2.9263 | -0.3218 |
| S4 | Sulfur tetramer | B3LYP/TZVP | 3 | 4 | 2.6045 | 2.9263 | -0.3218 |
| NaO+ | sodium oxide cation | B3LYP/aug-cc-pVTZ | 1 | 2 | 2.4983 | 2.8196 | -0.3212 |
| Na2- | sodium diatomic anion | B3LYP/aug-cc-pVTZ | 1 | 2 | 3.4861 | 3.8057 | -0.3196 |
| Na2- | sodium diatomic anion | B3LYP/aug-cc-pVTZ | 1 | 2 | 3.4865 | 3.8057 | -0.3192 |
| AlGa | Aluminum Gallium | B3LYP/6-311G* | 1 | 2 | 2.7512 | 3.0691 | -0.3179 |
| BeMg | Beryllium Magnesium | B3LYP/cc-pVTZ | 1 | 2 | 2.8218 | 3.1396 | -0.3178 |
| S4 | Sulfur tetramer | B3LYP/6-311G* | 3 | 4 | 2.6157 | 2.9285 | -0.3127 |
| S4 | Sulfur tetramer | B3LYP/6-311G* | 1 | 2 | 2.6157 | 2.9285 | -0.3127 |
| SF2- | sulfur difluoride anion | B3LYP/aug-cc-pVDZ | 1 | 3 | 1.8861 | 2.1975 | -0.3114 |
| S4 | Sulfur tetramer | B3LYP/6-31G** | 3 | 4 | 2.6140 | 2.9251 | -0.3111 |
| S4 | Sulfur tetramer | B3LYP/6-31G* | 1 | 2 | 2.6140 | 2.9251 | -0.3111 |
| S4 | Sulfur tetramer | B3LYP/6-31G* | 3 | 4 | 2.6140 | 2.9251 | -0.3111 |
| S4 | Sulfur tetramer | B3LYP/6-31G** | 1 | 2 | 2.6140 | 2.9251 | -0.3111 |
| S4 | Sulfur tetramer | B3LYP/6-31+G** | 1 | 2 | 2.6136 | 2.9230 | -0.3095 |
| S4 | Sulfur tetramer | B3LYP/6-31+G** | 3 | 4 | 2.6136 | 2.9230 | -0.3095 |
| LiCN | lithium cyanide | B3LYP/3-21G | 1 | 2 | 1.9076 | 2.2131 | -0.3055 |
| AlGa | Aluminum Gallium | B3LYP/cc-pVTZ | 1 | 2 | 2.7469 | 3.0508 | -0.3039 |
| SF2- | sulfur difluoride anion | B3LYP/aug-cc-pVTZ | 1 | 3 | 1.8622 | 2.1654 | -0.3032 |
| AlGa | Aluminum Gallium | B3LYP/aug-cc-pVDZ | 1 | 2 | 2.7589 | 3.0604 | -0.3015 |
| AlGa | Aluminum Gallium | B3LYP/aug-cc-pVTZ | 1 | 2 | 2.7465 | 3.0435 | -0.2971 |
| SF2- | sulfur difluoride anion | B3LYP/cc-pVTZ | 1 | 3 | 1.8548 | 2.1483 | -0.2935 |
| Si2H2 | disilyne | B3LYP/6-31G* | 1 | 3 | 1.4656 | 1.7549 | -0.2893 |
| Si2H2 | disilyne | B3LYP/6-311G* | 1 | 3 | 1.4612 | 1.7499 | -0.2887 |
| C2H2+ | acetylene cation | B3LYP/3-21G | 1 | 3 | 1.0786 | 1.3665 | -0.2880 |
| C2H2+ | acetylene cation | B3LYP/3-21G | 2 | 4 | 1.0786 | 1.3665 | -0.2880 |
| C2H2+ | acetylene cation | B3LYP/3-21G | 1 | 3 | 1.0786 | 1.3665 | -0.2880 |
| C2H2+ | acetylene cation | B3LYP/3-21G | 2 | 4 | 1.0786 | 1.3665 | -0.2880 |
| SF2- | sulfur difluoride anion | B3LYP/cc-pVDZ | 1 | 3 | 1.8706 | 2.1534 | -0.2828 |
| Si2H2 | disilyne | B3LYP/3-21G | 1 | 3 | 1.4650 | 1.7449 | -0.2799 |
| Si2H2 | disilyne | B3LYP/3-21G | 2 | 4 | 1.4650 | 1.7449 | -0.2799 |
| Si2H2 | disilyne | B3LYP/TZVP | 1 | 3 | 1.4608 | 1.7405 | -0.2797 |
| Si2H2 | disilyne | B3LYP/cc-pVDZ | 1 | 3 | 1.4700 | 1.7494 | -0.2795 |
| S4 | Sulfur tetramer | B3LYP/3-21G | 1 | 3 | 2.0803 | 2.3594 | -0.2791 |
| S4 | Sulfur tetramer | B3LYP/3-21G | 2 | 4 | 2.0803 | 2.3594 | -0.2791 |
| Si2H2 | disilyne | B3LYP/6-31G** | 1 | 3 | 1.4630 | 1.7418 | -0.2788 |
| S4 | Sulfur tetramer | B3LYP/3-21G | 1 | 3 | 2.0806 | 2.3594 | -0.2788 |
| S4 | Sulfur tetramer | B3LYP/3-21G | 2 | 4 | 2.0806 | 2.3594 | -0.2788 |
| Si2H2 | disilyne | B3LYP/daug-cc-pVDZ | 1 | 3 | 1.4680 | 1.7454 | -0.2774 |
| Si2H2 | disilyne | B3LYP/aug-cc-pVDZ | 1 | 3 | 1.4683 | 1.7456 | -0.2773 |
| S4 | Sulfur tetramer | B3LYP/daug-cc-pVDZ | 3 | 4 | 2.9278 | 3.2050 | -0.2773 |
| NH3NH3 | Ammonia Dimer | B3LYP/aug-cc-pVTZ | 1 | 3 | 2.3008 | 2.5780 | -0.2771 |
| S4 | Sulfur tetramer | B3LYP/6-311G* | 3 | 4 | 2.9285 | 3.2051 | -0.2767 |
| S4 | Sulfur tetramer | B3LYP/aug-cc-pVDZ | 3 | 4 | 2.9258 | 3.2018 | -0.2760 |
| S4 | Sulfur tetramer | B3LYP/TZVP | 3 | 4 | 2.9263 | 3.2023 | -0.2760 |
| Si2H2 | disilyne | B3LYP/6-31+G** | 1 | 3 | 1.4628 | 1.7384 | -0.2756 |
| NaCN | Sodium Cyanide | B3LYP/3-21G | 1 | 3 | 2.1679 | 2.4401 | -0.2722 |
| Si2H2 | disilyne | B3LYP/aug-cc-pVTZ | 1 | 3 | 1.4597 | 1.7269 | -0.2673 |
| Si2H2 | disilyne | B3LYP/daug-cc-pVTZ | 1 | 3 | 1.4597 | 1.7265 | -0.2668 |
| Si2H2 | disilyne | B3LYP/cc-pVTZ | 1 | 3 | 1.4598 | 1.7264 | -0.2666 |
| Si2H2 | disilyne | B3LYP/6-31G(2df,p) | 1 | 3 | 1.4600 | 1.7247 | -0.2647 |
| LiCN | lithium cyanide | B3LYP/cc-pVTZ | 1 | 2 | 1.9044 | 2.1671 | -0.2627 |
| NH3NH3 | Ammonia Dimer | B3LYP/aug-cc-pVDZ | 1 | 3 | 2.2994 | 2.5615 | -0.2621 |
| LiMg | Lithium magnesium | B3LYP/aug-cc-pVTZ | 1 | 2 | 3.1045 | 3.3666 | -0.2621 |
| LiCN | lithium cyanide | B3LYP/6-311G* | 1 | 2 | 1.9037 | 2.1656 | -0.2619 |
| C3H8S2 | 1,3-Propanedithiol | B3LYP/aug-cc-pVTZ | 6 | 8 | 1.0833 | 1.3449 | -0.2615 |
| C3H8S2 | 1,3-Propanedithiol | B3LYP/aug-cc-pVTZ | 7 | 9 | 1.0833 | 1.3449 | -0.2615 |
| NH3NH3 | Ammonia Dimer | B3LYP/TZVP | 1 | 3 | 2.2365 | 2.4980 | -0.2615 |
| Si2H4 | Disilene | B3LYP/3-21G | 1 | 3 | 1.4871 | 1.7468 | -0.2597 |
| Si2H4 | Disilene | B3LYP/3-21G | 1 | 4 | 1.4871 | 1.7468 | -0.2597 |
| LiCN | lithium cyanide | B3LYP/aug-cc-pVTZ | 1 | 2 | 1.9075 | 2.1672 | -0.2597 |
| Si2H2 | disilyne | B3LYP/6-311+G(3df,2p) | 1 | 3 | 1.4590 | 1.7186 | -0.2596 |
| Si2H2 | disilyne | B3LYP/Def2TZVPP | 1 | 3 | 1.4588 | 1.7179 | -0.2591 |
| Si2H2 | disilyne | B3LYP/cc-pVDZ | 1 | 2 | 1.9805 | 2.2394 | -0.2590 |
| NH3NH3 | Ammonia Dimer | B3LYP/aug-cc-pVTZ | 1 | 3 | 2.3193 | 2.5780 | -0.2586 |
| NH3NH3 | Ammonia Dimer | B3LYP/aug-cc-pVTZ | 1 | 3 | 2.3194 | 2.5780 | -0.2586 |
| Si2H2 | disilyne | B3LYP/6-31G* | 1 | 3 | 1.4981 | 1.7549 | -0.2568 |
| Si2H2 | disilyne | B3LYP/daug-cc-pVDZ | 1 | 2 | 1.9814 | 2.2381 | -0.2567 |
| Si2H2 | disilyne | B3LYP/aug-cc-pVDZ | 1 | 2 | 1.9816 | 2.2381 | -0.2565 |
| LiCN | lithium cyanide | B3LYP/cc-pCVTZ | 1 | 2 | 1.9041 | 2.1605 | -0.2563 |
| Si2H2 | disilyne | B3LYP/6-311G* | 1 | 3 | 1.4942 | 1.7499 | -0.2557 |
| Si2H2 | disilyne | B3LYP/TZVP | 1 | 2 | 1.9715 | 2.2268 | -0.2553 |
| Si2H4 | Disilene | B3LYP/3-21G | 1 | 3 | 1.4924 | 1.7468 | -0.2544 |
| Si2H4 | Disilene | B3LYP/3-21G | 1 | 4 | 1.4924 | 1.7468 | -0.2544 |
| LiCN | lithium cyanide | B3LYP/TZVP | 1 | 2 | 1.9166 | 2.1710 | -0.2544 |
| LiCN | lithium cyanide | B3LYP/aug-cc-pVDZ | 1 | 2 | 1.9241 | 2.1784 | -0.2543 |
| Si2H2 | disilyne | B3LYP/6-311G* | 1 | 2 | 1.9673 | 2.2212 | -0.2539 |
| LiCN | lithium cyanide | B3LYP/6-31+G** | 1 | 2 | 1.9256 | 2.1792 | -0.2536 |
| Si2H2 | disilyne | B3LYP/cc-pVTZ | 1 | 2 | 1.9685 | 2.2214 | -0.2530 |
| Si2H2 | disilyne | B3LYP/daug-cc-pVTZ | 1 | 2 | 1.9689 | 2.2213 | -0.2524 |
| Si2H2 | disilyne | B3LYP/aug-cc-pVTZ | 1 | 2 | 1.9690 | 2.2214 | -0.2524 |
| LiCN | lithium cyanide | B3LYP/cc-pVDZ | 1 | 2 | 1.9303 | 2.1816 | -0.2513 |
| Si2H2 | disilyne | B3LYP/6-31G(2df,p) | 1 | 2 | 1.9660 | 2.2172 | -0.2511 |
| C2H2O | Oxirene | B3LYP/cc-pVDZ | 1 | 2 | 1.2572 | 1.5079 | -0.2507 |
| Si2H2 | disilyne | B3LYP/Def2TZVPP | 1 | 2 | 1.9649 | 2.2140 | -0.2491 |
| S4 | Sulfur tetramer | B3LYP/6-311G* | 1 | 3 | 1.9183 | 2.1672 | -0.2489 |
| S4 | Sulfur tetramer | B3LYP/6-311G* | 2 | 4 | 1.9183 | 2.1672 | -0.2489 |
| Si2H2 | disilyne | B3LYP/6-311+G(3df,2p) | 1 | 2 | 1.9654 | 2.2137 | -0.2483 |
| LiCN | lithium cyanide | B3LYP/6-31G** | 1 | 2 | 1.9194 | 2.1675 | -0.2481 |
| LiCN | lithium cyanide | B3LYP/6-31G* | 1 | 2 | 1.9194 | 2.1675 | -0.2481 |
| Si2H2 | disilyne | B3LYP/6-31G* | 1 | 2 | 1.9737 | 2.2214 | -0.2477 |
| Si2H2 | disilyne | B3LYP/6-31G** | 1 | 2 | 1.9744 | 2.2220 | -0.2476 |
| Si2H2 | disilyne | B3LYP/6-31+G** | 1 | 2 | 1.9744 | 2.2207 | -0.2462 |
| C2H2+ | acetylene cation | B3LYP/daug-cc-pVDZ | 1 | 3 | 1.0875 | 1.3330 | -0.2455 |
| C2H2+ | acetylene cation | B3LYP/daug-cc-pVDZ | 2 | 4 | 1.0875 | 1.3330 | -0.2455 |
| Si2H2 | disilyne | B3LYP/6-31G** | 1 | 3 | 1.4963 | 1.7418 | -0.2455 |
| C2H2+ | acetylene cation | B3LYP/aug-cc-pVDZ | 1 | 3 | 1.0887 | 1.3333 | -0.2446 |
| C2H2+ | acetylene cation | B3LYP/aug-cc-pVDZ | 2 | 4 | 1.0887 | 1.3333 | -0.2446 |
| C2H2+ | acetylene cation | B3LYP/aug-cc-pVDZ | 1 | 3 | 1.0887 | 1.3333 | -0.2446 |
| C2H2+ | acetylene cation | B3LYP/aug-cc-pVDZ | 2 | 4 | 1.0887 | 1.3333 | -0.2446 |
| Si2H2 | disilyne | B3LYP/TZVP | 1 | 3 | 1.4964 | 1.7405 | -0.2441 |
| Si2H2 | disilyne | B3LYP/cc-pVDZ | 1 | 3 | 1.5055 | 1.7494 | -0.2440 |
| C2H2+ | acetylene cation | B3LYP/cc-pVDZ | 1 | 3 | 1.0905 | 1.3334 | -0.2429 |
| C2H2+ | acetylene cation | B3LYP/cc-pVDZ | 2 | 4 | 1.0905 | 1.3334 | -0.2429 |
| C2H2+ | acetylene cation | B3LYP/cc-pVDZ | 1 | 3 | 1.0905 | 1.3334 | -0.2429 |
| C2H2+ | acetylene cation | B3LYP/cc-pVDZ | 2 | 4 | 1.0905 | 1.3334 | -0.2429 |
| O3H+ | protonated ozone | B3LYP/TZVP | 1 | 2 | 1.1704 | 1.4132 | -0.2428 |
| C2H2+ | acetylene cation | B3LYP/6-31G(2df,p) | 1 | 3 | 1.0805 | 1.3232 | -0.2427 |
| C2H2+ | acetylene cation | B3LYP/6-31G(2df,p) | 2 | 4 | 1.0805 | 1.3232 | -0.2427 |
| C2H2+ | acetylene cation | B3LYP/6-31G(2df,p) | 1 | 3 | 1.0805 | 1.3232 | -0.2427 |
| C2H2+ | acetylene cation | B3LYP/6-31G(2df,p) | 2 | 4 | 1.0805 | 1.3232 | -0.2427 |
| Si2H2 | disilyne | B3LYP/6-31+G** | 1 | 3 | 1.4959 | 1.7384 | -0.2426 |
| Si2H2 | disilyne | B3LYP/aug-cc-pVDZ | 1 | 3 | 1.5031 | 1.7456 | -0.2425 |
| Si2H2 | disilyne | B3LYP/daug-cc-pVDZ | 1 | 3 | 1.5030 | 1.7454 | -0.2424 |
| C2H2+ | acetylene cation | B3LYP/aug-cc-pVTZ | 1 | 3 | 1.0784 | 1.3204 | -0.2420 |
| C2H2+ | acetylene cation | B3LYP/aug-cc-pVTZ | 2 | 4 | 1.0784 | 1.3204 | -0.2420 |
| C2H2+ | acetylene cation | B3LYP/aug-cc-pVTZ | 1 | 3 | 1.0784 | 1.3204 | -0.2420 |
| C2H2+ | acetylene cation | B3LYP/aug-cc-pVTZ | 2 | 4 | 1.0784 | 1.3204 | -0.2420 |
| C2H2+ | acetylene cation | B3LYP/daug-cc-pVTZ | 1 | 3 | 1.0785 | 1.3205 | -0.2420 |
| C2H2+ | acetylene cation | B3LYP/daug-cc-pVTZ | 2 | 4 | 1.0785 | 1.3205 | -0.2420 |
| C2H2+ | acetylene cation | B3LYP/cc-pVTZ | 1 | 3 | 1.0787 | 1.3205 | -0.2418 |
| C2H2+ | acetylene cation | B3LYP/cc-pVTZ | 2 | 4 | 1.0787 | 1.3205 | -0.2418 |
| C2H2+ | acetylene cation | B3LYP/cc-pVTZ | 1 | 3 | 1.0787 | 1.3205 | -0.2418 |
| C2H2+ | acetylene cation | B3LYP/cc-pVTZ | 2 | 4 | 1.0787 | 1.3205 | -0.2418 |
| S4 | Sulfur tetramer | B3LYP/cc-pVDZ | 1 | 3 | 1.9264 | 2.1681 | -0.2417 |
| S4 | Sulfur tetramer | B3LYP/cc-pVDZ | 2 | 4 | 1.9264 | 2.1681 | -0.2417 |
| C2H2+ | acetylene cation | B3LYP/Def2TZVPP | 1 | 3 | 1.0790 | 1.3203 | -0.2414 |
| C2H2+ | acetylene cation | B3LYP/Def2TZVPP | 2 | 4 | 1.0790 | 1.3203 | -0.2414 |
| C2H2+ | acetylene cation | B3LYP/6-311G* | 1 | 3 | 1.0802 | 1.3215 | -0.2412 |
| C2H2+ | acetylene cation | B3LYP/6-311G* | 2 | 4 | 1.0802 | 1.3215 | -0.2412 |
| C2H2+ | acetylene cation | B3LYP/6-311G* | 1 | 3 | 1.0802 | 1.3215 | -0.2412 |
| C2H2+ | acetylene cation | B3LYP/6-311G* | 2 | 4 | 1.0802 | 1.3215 | -0.2412 |
| C2H2+ | acetylene cation | B3LYP/TZVP | 1 | 3 | 1.0800 | 1.3209 | -0.2409 |
| C2H2+ | acetylene cation | B3LYP/TZVP | 2 | 4 | 1.0800 | 1.3209 | -0.2409 |
| C2H2+ | acetylene cation | B3LYP/6-311+G(3df,2p) | 1 | 3 | 1.0792 | 1.3200 | -0.2408 |
| C2H2+ | acetylene cation | B3LYP/6-311+G(3df,2p) | 2 | 4 | 1.0792 | 1.3200 | -0.2408 |
| SF2- | sulfur difluoride anion | B3LYP/6-31G* | 1 | 3 | 1.8426 | 2.0831 | -0.2405 |
| S4 | Sulfur tetramer | B3LYP/TZVP | 1 | 3 | 1.9230 | 2.1634 | -0.2404 |
| S4 | Sulfur tetramer | B3LYP/TZVP | 2 | 4 | 1.9230 | 2.1634 | -0.2404 |
| Si2H2 | disilyne | B3LYP/3-21G | 1 | 3 | 1.5051 | 1.7449 | -0.2398 |
| Si2H2 | disilyne | B3LYP/3-21G | 2 | 4 | 1.5051 | 1.7449 | -0.2398 |
| S4 | Sulfur tetramer | B3LYP/6-31+G** | 1 | 3 | 1.9207 | 2.1604 | -0.2398 |
| S4 | Sulfur tetramer | B3LYP/6-31+G** | 2 | 4 | 1.9207 | 2.1604 | -0.2398 |
| S4 | Sulfur tetramer | B3LYP/6-31G** | 1 | 3 | 1.9207 | 2.1600 | -0.2394 |
| S4 | Sulfur tetramer | B3LYP/6-31G** | 2 | 4 | 1.9207 | 2.1600 | -0.2394 |
| S4 | Sulfur tetramer | B3LYP/6-31G* | 1 | 3 | 1.9207 | 2.1600 | -0.2394 |
| S4 | Sulfur tetramer | B3LYP/6-31G* | 2 | 4 | 1.9207 | 2.1600 | -0.2394 |
| C2H2O | Oxirene | B3LYP/6-31+G** | 1 | 2 | 1.2646 | 1.5035 | -0.2389 |
| O3H+ | protonated ozone | B3LYP/6-311G* | 1 | 2 | 1.1694 | 1.4081 | -0.2386 |
| S4 | Sulfur tetramer | B3LYP/daug-cc-pVDZ | 1 | 3 | 1.9268 | 2.1650 | -0.2382 |
| S4 | Sulfur tetramer | B3LYP/daug-cc-pVDZ | 2 | 4 | 1.9268 | 2.1650 | -0.2382 |
| S4 | Sulfur tetramer | B3LYP/aug-cc-pVDZ | 1 | 3 | 1.9268 | 2.1647 | -0.2380 |
| S4 | Sulfur tetramer | B3LYP/aug-cc-pVDZ | 2 | 4 | 1.9268 | 2.1647 | -0.2380 |
| C2H2+ | acetylene cation | B3LYP/6-31+G** | 1 | 3 | 1.0833 | 1.3203 | -0.2370 |
| C2H2+ | acetylene cation | B3LYP/6-31+G** | 2 | 4 | 1.0833 | 1.3203 | -0.2370 |
| C2H2+ | acetylene cation | B3LYP/6-31+G** | 1 | 3 | 1.0833 | 1.3203 | -0.2370 |
| C2H2+ | acetylene cation | B3LYP/6-31+G** | 2 | 4 | 1.0833 | 1.3203 | -0.2370 |
| CH3CN- | acetonitrile anion | B3LYP/3-21G | 1 | 2 | 1.4193 | 1.6562 | -0.2369 |
| CH3CN- | acetonitrile anion | B3LYP/3-21G | 1 | 2 | 1.4193 | 1.6562 | -0.2369 |
| C2H2+ | acetylene cation | B3LYP/6-31G** | 1 | 3 | 1.0831 | 1.3198 | -0.2367 |
| C2H2+ | acetylene cation | B3LYP/6-31G** | 2 | 4 | 1.0831 | 1.3198 | -0.2367 |
| C2H2+ | acetylene cation | B3LYP/6-31G** | 1 | 3 | 1.0831 | 1.3198 | -0.2367 |
| C2H2+ | acetylene cation | B3LYP/6-31G** | 2 | 4 | 1.0831 | 1.3198 | -0.2367 |
| C2H2+ | acetylene cation | B3LYP/6-31G* | 1 | 3 | 1.0831 | 1.3195 | -0.2364 |
| C2H2+ | acetylene cation | B3LYP/6-31G* | 2 | 4 | 1.0831 | 1.3195 | -0.2364 |
| C2H2+ | acetylene cation | B3LYP/6-31G* | 1 | 3 | 1.0831 | 1.3195 | -0.2364 |
| C2H2+ | acetylene cation | B3LYP/6-31G* | 2 | 4 | 1.0831 | 1.3195 | -0.2364 |
| O3H+ | protonated ozone | B3LYP/cc-pVDZ | 1 | 2 | 1.1736 | 1.4091 | -0.2355 |
| S4 | Sulfur tetramer | B3LYP/aug-cc-pVTZ | 1 | 3 | 1.9053 | 2.1407 | -0.2354 |
| S4 | Sulfur tetramer | B3LYP/aug-cc-pVTZ | 2 | 4 | 1.9053 | 2.1407 | -0.2354 |
| S4 | Sulfur tetramer | B3LYP/daug-cc-pVTZ | 1 | 3 | 1.9053 | 2.1406 | -0.2353 |
| S4 | Sulfur tetramer | B3LYP/daug-cc-pVTZ | 2 | 4 | 1.9053 | 2.1406 | -0.2353 |
| S4 | Sulfur tetramer | B3LYP/cc-pVTZ | 1 | 3 | 1.9055 | 2.1408 | -0.2353 |
| S4 | Sulfur tetramer | B3LYP/cc-pVTZ | 2 | 4 | 1.9055 | 2.1408 | -0.2353 |
| S4 | Sulfur tetramer | B3LYP/6-311+G(3df,2p) | 1 | 3 | 1.8949 | 2.1301 | -0.2352 |
| S4 | Sulfur tetramer | B3LYP/6-311+G(3df,2p) | 2 | 4 | 1.8949 | 2.1301 | -0.2352 |
| O3H+ | protonated ozone | B3LYP/aug-cc-pVTZ | 1 | 2 | 1.1695 | 1.4047 | -0.2352 |
| O3H+ | protonated ozone | B3LYP/cc-pVTZ | 1 | 2 | 1.1696 | 1.4042 | -0.2346 |
| S4 | Sulfur tetramer | B3LYP/cc-pV(T+d)Z | 1 | 3 | 1.8946 | 2.1290 | -0.2343 |
| S4 | Sulfur tetramer | B3LYP/cc-pV(T+d)Z | 2 | 4 | 1.8946 | 2.1290 | -0.2343 |
| S4 | Sulfur tetramer | B3LYP/Def2TZVPP | 1 | 3 | 1.8951 | 2.1293 | -0.2343 |
| S4 | Sulfur tetramer | B3LYP/Def2TZVPP | 2 | 4 | 1.8951 | 2.1293 | -0.2343 |
| S4 | Sulfur tetramer | B3LYP/cc-pCVTZ | 1 | 3 | 1.8966 | 2.1306 | -0.2339 |
| S4 | Sulfur tetramer | B3LYP/cc-pCVTZ | 2 | 4 | 1.8966 | 2.1306 | -0.2339 |
| S4 | Sulfur tetramer | B3LYP/6-311G* | 1 | 3 | 1.9334 | 2.1672 | -0.2338 |
| S4 | Sulfur tetramer | B3LYP/6-311G* | 2 | 4 | 1.9334 | 2.1672 | -0.2338 |
| Si2H2 | disilyne | B3LYP/aug-cc-pVTZ | 1 | 3 | 1.4933 | 1.7269 | -0.2337 |
| Si2H2 | disilyne | B3LYP/daug-cc-pVTZ | 1 | 3 | 1.4931 | 1.7265 | -0.2334 |
| Si2H2 | disilyne | B3LYP/cc-pVTZ | 1 | 3 | 1.4934 | 1.7264 | -0.2330 |
| C4H6 | 1-Methylcyclopropene | B3LYP/3-21G | 2 | 3 | 1.3009 | 1.5338 | -0.2329 |
| NaBe | Sodium Beryllium | B3LYP/aug-cc-pVTZ | 1 | 2 | 2.8925 | 3.1245 | -0.2320 |
| S4 | Sulfur tetramer | B3LYP/6-31G(2df,p) | 1 | 3 | 1.9041 | 2.1355 | -0.2315 |
| S4 | Sulfur tetramer | B3LYP/6-31G(2df,p) | 2 | 4 | 1.9041 | 2.1355 | -0.2315 |
| Si2H2 | disilyne | B3LYP/6-31G(2df,p) | 1 | 3 | 1.4934 | 1.7247 | -0.2313 |
| Si2H2 | disilyne | B3LYP/cc-pVDZ | 2 | 4 | 1.4700 | 1.6999 | -0.2299 |
| Si2H2 | disilyne | B3LYP/cc-pVDZ | 1 | 3 | 1.4700 | 1.6999 | -0.2299 |
| Si2H2 | disilyne | B3LYP/TZVP | 2 | 4 | 1.4608 | 1.6895 | -0.2288 |
| Si2H2 | disilyne | B3LYP/TZVP | 1 | 3 | 1.4608 | 1.6895 | -0.2288 |
| S4 | Sulfur tetramer | B3LYP/cc-pVDZ | 1 | 3 | 1.9393 | 2.1681 | -0.2287 |
| S4 | Sulfur tetramer | B3LYP/cc-pVDZ | 2 | 4 | 1.9393 | 2.1681 | -0.2287 |
| H2OH2O | water dimer | B3LYP/6-31G* | 1 | 3 | 1.9354 | 2.1634 | -0.2281 |
| Si2H2 | disilyne | B3LYP/6-311+G(3df,2p) | 1 | 3 | 1.4908 | 1.7186 | -0.2279 |
| Si2H2 | disilyne | B3LYP/aug-cc-pVDZ | 1 | 3 | 1.4683 | 1.6958 | -0.2275 |
| Si2H2 | disilyne | B3LYP/aug-cc-pVDZ | 2 | 4 | 1.4683 | 1.6958 | -0.2275 |
| Si2H2 | disilyne | B3LYP/6-311G* | 2 | 4 | 1.4612 | 1.6886 | -0.2275 |
| Si2H2 | disilyne | B3LYP/6-311G* | 1 | 3 | 1.4612 | 1.6886 | -0.2275 |
| O3H+ | protonated ozone | B3LYP/aug-cc-pVDZ | 1 | 2 | 1.1747 | 1.4021 | -0.2274 |
| Si2H2 | disilyne | B3LYP/Def2TZVPP | 1 | 3 | 1.4906 | 1.7179 | -0.2273 |
| Si2H2 | disilyne | B3LYP/daug-cc-pVDZ | 2 | 4 | 1.4680 | 1.6952 | -0.2272 |
| Si2H2 | disilyne | B3LYP/daug-cc-pVDZ | 1 | 3 | 1.4680 | 1.6952 | -0.2272 |
| S3 | Sulfur trimer | B3LYP/Def2TZVPP | 1 | 3 | 1.8648 | 2.0908 | -0.2260 |
| S3 | Sulfur trimer | B3LYP/Def2TZVPP | 1 | 2 | 1.8648 | 2.0908 | -0.2260 |
| C2H6O2S | Dimethyl sulfone | B3LYP/aug-cc-pVTZ | 1 | 4 | 1.5753 | 1.8007 | -0.2254 |
| C2H6O2S | Dimethyl sulfone | B3LYP/aug-cc-pVTZ | 1 | 5 | 1.5753 | 1.8007 | -0.2254 |
| S4 | Sulfur tetramer | B3LYP/TZVP | 1 | 3 | 1.9382 | 2.1634 | -0.2252 |
| S4 | Sulfur tetramer | B3LYP/TZVP | 2 | 4 | 1.9382 | 2.1634 | -0.2252 |
| S4 | Sulfur tetramer | B3LYP/6-31+G** | 1 | 3 | 1.9362 | 2.1604 | -0.2242 |
| S4 | Sulfur tetramer | B3LYP/6-31+G** | 2 | 4 | 1.9362 | 2.1604 | -0.2242 |
| S4 | Sulfur tetramer | B3LYP/6-31G** | 1 | 3 | 1.9359 | 2.1600 | -0.2241 |
| S4 | Sulfur tetramer | B3LYP/6-31G** | 2 | 4 | 1.9359 | 2.1600 | -0.2241 |
| S4 | Sulfur tetramer | B3LYP/6-31G* | 1 | 3 | 1.9359 | 2.1600 | -0.2241 |
| S4 | Sulfur tetramer | B3LYP/6-31G* | 2 | 4 | 1.9359 | 2.1600 | -0.2241 |
| Si2H2 | disilyne | B3LYP/6-31G* | 1 | 3 | 1.4656 | 1.6896 | -0.2240 |
| Si2H2 | disilyne | B3LYP/6-31G* | 2 | 4 | 1.4656 | 1.6896 | -0.2240 |
| MgN | Magnesium Nitride | B3LYP/TZVP | 1 | 2 | 1.9289 | 2.1526 | -0.2237 |
| Si2H2 | disilyne | B3LYP/6-31G** | 1 | 3 | 1.4630 | 1.6863 | -0.2233 |
| Si2H2 | disilyne | B3LYP/6-31G** | 2 | 4 | 1.4630 | 1.6863 | -0.2233 |
| S4 | Sulfur tetramer | B3LYP/daug-cc-pVDZ | 1 | 3 | 1.9423 | 2.1650 | -0.2228 |
| S4 | Sulfur tetramer | B3LYP/daug-cc-pVDZ | 2 | 4 | 1.9423 | 2.1650 | -0.2228 |
| S4 | Sulfur tetramer | B3LYP/aug-cc-pVDZ | 1 | 3 | 1.9420 | 2.1647 | -0.2227 |
| S4 | Sulfur tetramer | B3LYP/aug-cc-pVDZ | 2 | 4 | 1.9420 | 2.1647 | -0.2227 |
| Si2H2 | disilyne | B3LYP/6-31+G** | 2 | 4 | 1.4628 | 1.6851 | -0.2223 |
| Si2H2 | disilyne | B3LYP/6-31+G** | 1 | 3 | 1.4628 | 1.6851 | -0.2223 |
| Si2H2 | disilyne | B3LYP/cc-pVTZ | 1 | 3 | 1.4598 | 1.6802 | -0.2204 |
| Si2H2 | disilyne | B3LYP/cc-pVTZ | 2 | 4 | 1.4598 | 1.6802 | -0.2204 |
| Si2H2 | disilyne | B3LYP/aug-cc-pVTZ | 2 | 4 | 1.4597 | 1.6791 | -0.2194 |
| Si2H2 | disilyne | B3LYP/aug-cc-pVTZ | 1 | 3 | 1.4597 | 1.6791 | -0.2194 |
| C4H6 | 1-Methylcyclopropene | B3LYP/aug-cc-pVTZ | 2 | 3 | 1.2885 | 1.5078 | -0.2193 |
| Si2H2 | disilyne | B3LYP/daug-cc-pVTZ | 2 | 4 | 1.4597 | 1.6790 | -0.2193 |
| Si2H2 | disilyne | B3LYP/daug-cc-pVTZ | 1 | 3 | 1.4597 | 1.6790 | -0.2193 |
| C4H6 | 1-Methylcyclopropene | B3LYP/6-311+G(3df,2p) | 2 | 3 | 1.2886 | 1.5078 | -0.2192 |
| C4H6 | 1-Methylcyclopropene | B3LYP/cc-pVTZ | 2 | 3 | 1.2885 | 1.5074 | -0.2189 |
| O3H+ | protonated ozone | B3LYP/6-31+G** | 1 | 2 | 1.1838 | 1.4024 | -0.2187 |
| C4H6 | 1-Methylcyclopropene | B3LYP/Def2TZVPP | 2 | 3 | 1.2887 | 1.5072 | -0.2185 |
| Si2 | Silicon diatomic | B3LYP/6-31G* | 1 | 2 | 2.0682 | 2.2865 | -0.2184 |
| S4 | Sulfur tetramer | B3LYP/6-311+G(3df,2p) | 1 | 3 | 1.9126 | 2.1301 | -0.2175 |
| S4 | Sulfur tetramer | B3LYP/6-311+G(3df,2p) | 2 | 4 | 1.9126 | 2.1301 | -0.2175 |
| Si2H2 | disilyne | B3LYP/6-31G(2df,p) | 1 | 3 | 1.4600 | 1.6774 | -0.2174 |
| Si2H2 | disilyne | B3LYP/6-31G(2df,p) | 2 | 4 | 1.4600 | 1.6774 | -0.2174 |
| S4 | Sulfur tetramer | B3LYP/cc-pVTZ | 1 | 3 | 1.9236 | 2.1408 | -0.2172 |
| S4 | Sulfur tetramer | B3LYP/cc-pVTZ | 2 | 4 | 1.9236 | 2.1408 | -0.2172 |
| S4 | Sulfur tetramer | B3LYP/aug-cc-pVTZ | 1 | 3 | 1.9235 | 2.1407 | -0.2172 |
| S4 | Sulfur tetramer | B3LYP/aug-cc-pVTZ | 2 | 4 | 1.9235 | 2.1407 | -0.2172 |
| S4 | Sulfur tetramer | B3LYP/daug-cc-pVTZ | 1 | 3 | 1.9235 | 2.1406 | -0.2171 |
| S4 | Sulfur tetramer | B3LYP/daug-cc-pVTZ | 2 | 4 | 1.9235 | 2.1406 | -0.2171 |
| O3H+ | protonated ozone | B3LYP/6-31G* | 1 | 2 | 1.1849 | 1.4018 | -0.2169 |
| C4H6 | 1-Methylcyclopropene | B3LYP/6-311G* | 2 | 3 | 1.2925 | 1.5092 | -0.2168 |
| S4 | Sulfur tetramer | B3LYP/cc-pV(T+d)Z | 1 | 3 | 1.9125 | 2.1290 | -0.2165 |
| S4 | Sulfur tetramer | B3LYP/cc-pV(T+d)Z | 2 | 4 | 1.9125 | 2.1290 | -0.2165 |
| S4 | Sulfur tetramer | B3LYP/Def2TZVPP | 1 | 3 | 1.9133 | 2.1293 | -0.2161 |
| S4 | Sulfur tetramer | B3LYP/Def2TZVPP | 2 | 4 | 1.9133 | 2.1293 | -0.2161 |
| Li2- | lithium diatomic anion | B3LYP/aug-cc-pVTZ | 1 | 2 | 3.0289 | 3.2449 | -0.2160 |
| C4H6 | 1-Methylcyclopropene | B3LYP/aug-cc-pVDZ | 2 | 3 | 1.3008 | 1.5168 | -0.2160 |
| S4 | Sulfur tetramer | B3LYP/cc-pCVTZ | 1 | 3 | 1.9146 | 2.1306 | -0.2160 |
| S4 | Sulfur tetramer | B3LYP/cc-pCVTZ | 2 | 4 | 1.9146 | 2.1306 | -0.2160 |
| O3H+ | protonated ozone | B3LYP/6-31G** | 1 | 2 | 1.1849 | 1.4008 | -0.2158 |
| C2H3+ | vinyl cation | B3LYP/3-21G | 1 | 2 | 1.1046 | 1.3203 | -0.2157 |
| Si2H2 | disilyne | B3LYP/Def2TZVPP | 2 | 4 | 1.4588 | 1.6745 | -0.2157 |
| Si2H2 | disilyne | B3LYP/Def2TZVPP | 1 | 3 | 1.4588 | 1.6745 | -0.2157 |
| C2H3+ | vinyl cation | B3LYP/3-21G | 1 | 2 | 1.1047 | 1.3203 | -0.2156 |
| NaCN | Sodium Cyanide | B3LYP/6-31+G** | 1 | 3 | 2.2347 | 2.4500 | -0.2153 |
| C4H6 | 1-Methylcyclopropene | B3LYP/6-31+G** | 2 | 3 | 1.2984 | 1.5134 | -0.2150 |
| C4H6 | 1-Methylcyclopropene | B3LYP/TZVP | 2 | 3 | 1.2938 | 1.5084 | -0.2146 |
| MgN | Magnesium Nitride | B3LYP/3-21G | 1 | 2 | 1.9305 | 2.1450 | -0.2144 |
| Si2H2 | disilyne | B3LYP/6-311+G(3df,2p) | 1 | 3 | 1.4590 | 1.6734 | -0.2143 |
| Si2H2 | disilyne | B3LYP/6-311+G(3df,2p) | 2 | 4 | 1.4590 | 1.6734 | -0.2143 |
| S4 | Sulfur tetramer | B3LYP/6-31G(2df,p) | 1 | 3 | 1.9222 | 2.1355 | -0.2133 |
| S4 | Sulfur tetramer | B3LYP/6-31G(2df,p) | 2 | 4 | 1.9222 | 2.1355 | -0.2133 |
| C4H6 | 1-Methylcyclopropene | B3LYP/6-31G(2df,p) | 2 | 3 | 1.2925 | 1.5058 | -0.2133 |
| C4H6 | 1-Methylcyclopropene | B3LYP/cc-pVDZ | 2 | 3 | 1.3015 | 1.5142 | -0.2127 |
| S3 | Sulfur trimer | B3LYP/3-21G | 1 | 2 | 2.1301 | 2.3426 | -0.2125 |
| S3 | Sulfur trimer | B3LYP/3-21G | 1 | 3 | 2.1301 | 2.3426 | -0.2125 |
| S3 | Sulfur trimer | B3LYP/3-21G | 1 | 2 | 2.1301 | 2.3426 | -0.2125 |
| S3 | Sulfur trimer | B3LYP/3-21G | 1 | 3 | 2.1301 | 2.3426 | -0.2125 |
| NH3NH3 | Ammonia Dimer | B3LYP/cc-pVTZ | 1 | 3 | 2.2930 | 2.5045 | -0.2115 |
| C4H6 | 1-Methylcyclopropene | B3LYP/6-31G** | 2 | 3 | 1.2970 | 1.5080 | -0.2110 |
| C4H6 | 1-Methylcyclopropene | B3LYP/6-31G* | 2 | 3 | 1.2971 | 1.5073 | -0.2102 |
| Si2H4 | Disilene | B3LYP/cc-pVDZ | 1 | 3 | 1.4866 | 1.6955 | -0.2089 |
| Si2H4 | Disilene | B3LYP/cc-pVDZ | 1 | 4 | 1.4866 | 1.6955 | -0.2089 |
| NaCN | Sodium Cyanide | B3LYP/cc-pVDZ | 1 | 3 | 2.2301 | 2.4387 | -0.2085 |
| Si2H4 | Disilene | B3LYP/6-311G* | 1 | 3 | 1.4765 | 1.6848 | -0.2083 |
| Si2H4 | Disilene | B3LYP/6-311G* | 1 | 4 | 1.4765 | 1.6848 | -0.2083 |
| H2O- | water anion | B3LYP/3-21G | 1 | 2 | 1.0159 | 1.2242 | -0.2083 |
| S4 | Sulfur tetramer | B3LYP/cc-pVDZ | 3 | 4 | 2.9350 | 3.1429 | -0.2078 |
| Si2H4 | Disilene | B3LYP/aug-cc-pVDZ | 1 | 3 | 1.4845 | 1.6923 | -0.2078 |
| Si2H4 | Disilene | B3LYP/aug-cc-pVDZ | 1 | 4 | 1.4845 | 1.6923 | -0.2078 |
| NH3NH3 | Ammonia Dimer | B3LYP/TZVP | 1 | 3 | 2.2903 | 2.4980 | -0.2077 |
| Si2H4 | Disilene | B3LYP/daug-cc-pVDZ | 1 | 3 | 1.4841 | 1.6918 | -0.2076 |
| Si2H4 | Disilene | B3LYP/daug-cc-pVDZ | 1 | 4 | 1.4841 | 1.6918 | -0.2076 |
| NaCN | Sodium Cyanide | B3LYP/6-31G** | 1 | 3 | 2.2246 | 2.4321 | -0.2075 |
| NaCN | Sodium Cyanide | B3LYP/6-31G* | 1 | 3 | 2.2246 | 2.4321 | -0.2075 |
| Si2H4 | Disilene | B3LYP/TZVP | 1 | 3 | 1.4786 | 1.6855 | -0.2069 |
| Si2H4 | Disilene | B3LYP/TZVP | 1 | 4 | 1.4786 | 1.6855 | -0.2069 |
| NaCN | Sodium Cyanide | B3LYP/TZVP | 1 | 3 | 2.2408 | 2.4476 | -0.2069 |
| MgN | Magnesium Nitride | B3LYP/6-31G** | 1 | 2 | 1.9086 | 2.1124 | -0.2039 |
| MgN | Magnesium Nitride | B3LYP/6-31G* | 1 | 2 | 1.9086 | 2.1124 | -0.2039 |
| MgN | Magnesium Nitride | B3LYP/6-311G* | 1 | 2 | 1.9130 | 2.1163 | -0.2033 |
| Si2H4 | Disilene | B3LYP/6-31G** | 1 | 3 | 1.4779 | 1.6808 | -0.2029 |
| Si2H4 | Disilene | B3LYP/6-31G** | 1 | 4 | 1.4779 | 1.6808 | -0.2029 |
| Si2H4 | Disilene | B3LYP/6-31G* | 1 | 3 | 1.4797 | 1.6826 | -0.2028 |
| Si2H4 | Disilene | B3LYP/6-31G* | 1 | 4 | 1.4797 | 1.6826 | -0.2028 |
| Si2H4 | Disilene | B3LYP/6-31+G** | 1 | 3 | 1.4774 | 1.6802 | -0.2027 |
| Si2H4 | Disilene | B3LYP/6-31+G** | 1 | 4 | 1.4774 | 1.6802 | -0.2027 |
| Si2H4 | Disilene | B3LYP/cc-pVTZ | 1 | 3 | 1.4754 | 1.6777 | -0.2023 |
| Si2H4 | Disilene | B3LYP/cc-pVTZ | 1 | 4 | 1.4754 | 1.6777 | -0.2023 |
| NaCN | Sodium Cyanide | B3LYP/6-311G* | 1 | 3 | 2.2376 | 2.4397 | -0.2021 |
| Si2H2 | disilyne | B3LYP/3-21G | 1 | 2 | 2.1220 | 2.3240 | -0.2020 |
| Si2H4 | Disilene | B3LYP/cc-pVDZ | 1 | 3 | 1.4935 | 1.6955 | -0.2020 |
| Si2H4 | Disilene | B3LYP/cc-pVDZ | 1 | 4 | 1.4935 | 1.6955 | -0.2020 |
| MgN | Magnesium Nitride | B3LYP/cc-pVDZ | 1 | 2 | 1.9091 | 2.1111 | -0.2020 |
| Si2H4 | Disilene | B3LYP/daug-cc-pVTZ | 1 | 3 | 1.4752 | 1.6769 | -0.2017 |
| Si2H4 | Disilene | B3LYP/daug-cc-pVTZ | 1 | 4 | 1.4752 | 1.6769 | -0.2017 |
| Si2H4 | Disilene | B3LYP/aug-cc-pVTZ | 1 | 3 | 1.4753 | 1.6769 | -0.2017 |
| Si2H4 | Disilene | B3LYP/aug-cc-pVTZ | 1 | 4 | 1.4753 | 1.6769 | -0.2017 |
| Si2H4 | Disilene | B3LYP/6-311G* | 1 | 3 | 1.4832 | 1.6848 | -0.2016 |
| Si2H4 | Disilene | B3LYP/6-311G* | 1 | 4 | 1.4832 | 1.6848 | -0.2016 |
| NF3- | Nitrogen trifluoride anion | B3LYP/6-31G* | 1 | 2 | 1.4281 | 1.6296 | -0.2015 |
| NF3- | Nitrogen trifluoride anion | B3LYP/6-31G* | 1 | 3 | 1.4281 | 1.6296 | -0.2015 |
| Si2H4 | Disilene | B3LYP/aug-cc-pVDZ | 1 | 3 | 1.4914 | 1.6923 | -0.2008 |
| Si2H4 | Disilene | B3LYP/aug-cc-pVDZ | 1 | 4 | 1.4914 | 1.6923 | -0.2008 |
| Si2H4 | Disilene | B3LYP/daug-cc-pVDZ | 1 | 3 | 1.4910 | 1.6918 | -0.2007 |
| Si2H4 | Disilene | B3LYP/daug-cc-pVDZ | 1 | 4 | 1.4910 | 1.6918 | -0.2007 |
| Si2H4 | Disilene | B3LYP/TZVP | 1 | 3 | 1.4852 | 1.6855 | -0.2003 |
| Si2H4 | Disilene | B3LYP/TZVP | 1 | 4 | 1.4852 | 1.6855 | -0.2003 |
| Si2H4 | Disilene | B3LYP/Def2TZVPP | 1 | 3 | 1.4728 | 1.6720 | -0.1992 |
| Si2H4 | Disilene | B3LYP/Def2TZVPP | 1 | 4 | 1.4728 | 1.6720 | -0.1992 |
| Si2H4 | Disilene | B3LYP/6-31G(2df,p) | 1 | 3 | 1.4755 | 1.6743 | -0.1989 |
| Si2H4 | Disilene | B3LYP/6-31G(2df,p) | 1 | 4 | 1.4755 | 1.6743 | -0.1989 |
| Si2H4 | Disilene | B3LYP/6-311+G(3df,2p) | 1 | 3 | 1.4730 | 1.6719 | -0.1988 |
| Si2H4 | Disilene | B3LYP/6-311+G(3df,2p) | 1 | 4 | 1.4730 | 1.6719 | -0.1988 |
| Si2 | Silicon diatomic | B3LYP/aug-cc-pVTZ | 1 | 2 | 2.0654 | 2.2637 | -0.1983 |
| O3H+ | protonated ozone | B3LYP/3-21G | 1 | 2 | 1.2897 | 1.4880 | -0.1983 |
| NaCN | Sodium Cyanide | B3LYP/cc-pVTZ | 1 | 3 | 2.2420 | 2.4400 | -0.1980 |
| NaCN | Sodium Cyanide | B3LYP/aug-cc-pVTZ | 1 | 3 | 2.2411 | 2.4391 | -0.1980 |
| Si2H2 | disilyne | B3LYP/6-311G* | 2 | 4 | 1.4911 | 1.6886 | -0.1976 |
| Si2H4 | Disilene | B3LYP/cc-pVTZ | 1 | 3 | 1.4810 | 1.6777 | -0.1968 |
| Si2H4 | Disilene | B3LYP/cc-pVTZ | 1 | 4 | 1.4810 | 1.6777 | -0.1968 |
| Si2H2 | disilyne | B3LYP/TZVP | 2 | 4 | 1.4929 | 1.6895 | -0.1967 |
| Si2H2 | disilyne | B3LYP/cc-pVDZ | 2 | 4 | 1.5033 | 1.6999 | -0.1966 |
| Si2H4 | Disilene | B3LYP/6-31G** | 1 | 3 | 1.4845 | 1.6808 | -0.1963 |
| Si2H4 | Disilene | B3LYP/6-31G** | 1 | 4 | 1.4845 | 1.6808 | -0.1963 |
| Si2H4 | Disilene | B3LYP/daug-cc-pVTZ | 1 | 3 | 1.4806 | 1.6769 | -0.1962 |
| Si2H4 | Disilene | B3LYP/daug-cc-pVTZ | 1 | 4 | 1.4806 | 1.6769 | -0.1962 |
| Si2H4 | Disilene | B3LYP/aug-cc-pVTZ | 1 | 3 | 1.4808 | 1.6769 | -0.1962 |
| Si2H4 | Disilene | B3LYP/aug-cc-pVTZ | 1 | 4 | 1.4808 | 1.6769 | -0.1962 |
| Si2H4 | Disilene | B3LYP/6-31G* | 1 | 3 | 1.4865 | 1.6826 | -0.1960 |
| Si2H4 | Disilene | B3LYP/6-31G* | 1 | 4 | 1.4865 | 1.6826 | -0.1960 |
| Si2H4 | Disilene | B3LYP/6-31+G** | 1 | 3 | 1.4843 | 1.6802 | -0.1959 |
| Si2H4 | Disilene | B3LYP/6-31+G** | 1 | 4 | 1.4843 | 1.6802 | -0.1959 |
| Si2H2 | disilyne | B3LYP/6-31G* | 2 | 4 | 1.4945 | 1.6896 | -0.1951 |
| NaCN | Sodium Cyanide | B3LYP/aug-cc-pVDZ | 1 | 3 | 2.2466 | 2.4417 | -0.1951 |
| Si2H2 | disilyne | B3LYP/aug-cc-pVDZ | 2 | 4 | 1.5010 | 1.6958 | -0.1948 |
| Si2H2 | disilyne | B3LYP/daug-cc-pVDZ | 2 | 4 | 1.5007 | 1.6952 | -0.1946 |
| Si2H2 | disilyne | B3LYP/6-311G* | 2 | 4 | 1.4942 | 1.6886 | -0.1945 |
| Si2H2 | disilyne | B3LYP/6-311G* | 1 | 3 | 1.4942 | 1.6886 | -0.1945 |
| Si2H2 | disilyne | B3LYP/cc-pVDZ | 2 | 4 | 1.5055 | 1.6999 | -0.1944 |
| Si2H2 | disilyne | B3LYP/cc-pVDZ | 1 | 3 | 1.5055 | 1.6999 | -0.1944 |
| Si2H4 | Disilene | B3LYP/Def2TZVPP | 1 | 3 | 1.4779 | 1.6720 | -0.1941 |
| Si2H4 | Disilene | B3LYP/Def2TZVPP | 1 | 4 | 1.4779 | 1.6720 | -0.1941 |
| Si2H4 | Disilene | B3LYP/6-31G(2df,p) | 1 | 3 | 1.4807 | 1.6743 | -0.1937 |
| Si2H4 | Disilene | B3LYP/6-31G(2df,p) | 1 | 4 | 1.4807 | 1.6743 | -0.1937 |
| Si2H4 | Disilene | B3LYP/6-311+G(3df,2p) | 1 | 3 | 1.4782 | 1.6719 | -0.1936 |
| Si2H4 | Disilene | B3LYP/6-311+G(3df,2p) | 1 | 4 | 1.4782 | 1.6719 | -0.1936 |
| Si2H2 | disilyne | B3LYP/6-31G** | 2 | 4 | 1.4927 | 1.6863 | -0.1936 |
| Si2H2 | disilyne | B3LYP/TZVP | 1 | 3 | 1.4964 | 1.6895 | -0.1931 |
| Si2H2 | disilyne | B3LYP/TZVP | 2 | 4 | 1.4964 | 1.6895 | -0.1931 |
| Si2H2 | disilyne | B3LYP/aug-cc-pVDZ | 1 | 3 | 1.5031 | 1.6958 | -0.1927 |
| Si2H2 | disilyne | B3LYP/aug-cc-pVDZ | 2 | 4 | 1.5031 | 1.6958 | -0.1927 |
| Si2H2 | disilyne | B3LYP/6-31+G** | 2 | 4 | 1.4926 | 1.6851 | -0.1925 |
| MgN | Magnesium Nitride | B3LYP/6-31+G** | 1 | 2 | 1.9225 | 2.1148 | -0.1923 |
| Si2H2 | disilyne | B3LYP/daug-cc-pVDZ | 1 | 3 | 1.5030 | 1.6952 | -0.1923 |
| Si2H2 | disilyne | B3LYP/daug-cc-pVDZ | 2 | 4 | 1.5030 | 1.6952 | -0.1923 |
| C2H3+ | vinyl cation | B3LYP/daug-cc-pVDZ | 1 | 2 | 1.1078 | 1.2999 | -0.1921 |
| C2H3+ | vinyl cation | B3LYP/aug-cc-pVDZ | 1 | 2 | 1.1084 | 1.3000 | -0.1917 |
| C2H3+ | vinyl cation | B3LYP/aug-cc-pVDZ | 1 | 2 | 1.1085 | 1.3000 | -0.1916 |
| Si2H2 | disilyne | B3LYP/6-31G* | 1 | 3 | 1.4981 | 1.6896 | -0.1915 |
| Si2H2 | disilyne | B3LYP/6-31G* | 2 | 4 | 1.4981 | 1.6896 | -0.1915 |
| C2H3+ | vinyl cation | B3LYP/cc-pVDZ | 1 | 2 | 1.1116 | 1.3026 | -0.1911 |
| C2H3+ | vinyl cation | B3LYP/6-311G* | 1 | 2 | 1.1019 | 1.2929 | -0.1910 |
| KCN | Potassium cyanide | B3LYP/3-21G | 1 | 2 | 2.5881 | 2.7790 | -0.1910 |
| C2H3+ | vinyl cation | B3LYP/cc-pVDZ | 1 | 2 | 1.1117 | 1.3026 | -0.1909 |
| C2H3+ | vinyl cation | B3LYP/6-311G* | 1 | 2 | 1.1020 | 1.2929 | -0.1909 |
| MgN | Magnesium Nitride | B3LYP/aug-cc-pVDZ | 1 | 2 | 1.9131 | 2.1037 | -0.1906 |
| Si2H2 | disilyne | B3LYP/6-31G** | 2 | 4 | 1.4963 | 1.6863 | -0.1900 |
| Si2H2 | disilyne | B3LYP/6-31G** | 1 | 3 | 1.4963 | 1.6863 | -0.1900 |
| GaP | Gallium monophosphide | B3LYP/3-21G | 1 | 2 | 2.1307 | 2.3205 | -0.1898 |
| MgN | Magnesium Nitride | B3LYP/Def2TZVPP | 1 | 2 | 1.8978 | 2.0875 | -0.1897 |
| Si2H2 | disilyne | B3LYP/cc-pVTZ | 2 | 4 | 1.4909 | 1.6802 | -0.1893 |
| MgN | Magnesium Nitride | B3LYP/6-31G(2df,p) | 1 | 2 | 1.8919 | 2.0812 | -0.1893 |
| Si2H2 | disilyne | B3LYP/6-31+G** | 2 | 4 | 1.4959 | 1.6851 | -0.1892 |
| Si2H2 | disilyne | B3LYP/6-31+G** | 1 | 3 | 1.4959 | 1.6851 | -0.1892 |
| Si2H2 | disilyne | B3LYP/aug-cc-pVTZ | 2 | 4 | 1.4906 | 1.6791 | -0.1885 |
| Si2H2 | disilyne | B3LYP/daug-cc-pVTZ | 2 | 4 | 1.4906 | 1.6790 | -0.1884 |
| H2OH2O | water dimer | B3LYP/3-21G | 1 | 3 | 1.7498 | 1.9379 | -0.1881 |
| H2OH2O | water dimer | B3LYP/3-21G | 1 | 3 | 1.7498 | 1.9379 | -0.1881 |
| MgN | Magnesium Nitride | B3LYP/cc-pVTZ | 1 | 2 | 1.8996 | 2.0874 | -0.1878 |
| C2H3+ | vinyl cation | B3LYP/TZVP | 1 | 2 | 1.1018 | 1.2891 | -0.1873 |
| H2OH2O | water dimer | B3LYP/3-21G | 1 | 3 | 1.7506 | 1.9379 | -0.1873 |
| C2H3+ | vinyl cation | B3LYP/6-31G(2df,p) | 1 | 2 | 1.1027 | 1.2897 | -0.1870 |
| C2H3+ | vinyl cation | B3LYP/Def2TZVPP | 1 | 2 | 1.1001 | 1.2870 | -0.1870 |
| C2H3+ | vinyl cation | B3LYP/cc-pVTZ | 1 | 2 | 1.1004 | 1.2873 | -0.1869 |
| C2H3+ | vinyl cation | B3LYP/6-31G(2df,p) | 1 | 2 | 1.1028 | 1.2897 | -0.1869 |
| SF2- | sulfur difluoride anion | B3LYP/aug-cc-pVTZ | 1 | 2 | 1.6760 | 1.8629 | -0.1869 |
| C2H3+ | vinyl cation | B3LYP/cc-pVTZ | 1 | 2 | 1.1004 | 1.2873 | -0.1869 |
| C2H3+ | vinyl cation | B3LYP/daug-cc-pVTZ | 1 | 2 | 1.1004 | 1.2872 | -0.1869 |
| C2H3+ | vinyl cation | B3LYP/aug-cc-pVTZ | 1 | 2 | 1.1003 | 1.2872 | -0.1868 |
| C2H3+ | vinyl cation | B3LYP/aug-cc-pVTZ | 1 | 2 | 1.1004 | 1.2872 | -0.1868 |
| Si2H2 | disilyne | B3LYP/cc-pVTZ | 2 | 4 | 1.4934 | 1.6802 | -0.1868 |
| Si2H2 | disilyne | B3LYP/cc-pVTZ | 1 | 3 | 1.4934 | 1.6802 | -0.1868 |
| Si2H2 | disilyne | B3LYP/6-31G(2df,p) | 2 | 4 | 1.4907 | 1.6774 | -0.1867 |
| C2H3+ | vinyl cation | B3LYP/6-311+G(3df,2p) | 1 | 2 | 1.1003 | 1.2869 | -0.1866 |
| C2H3+ | vinyl cation | B3LYP/Def2TZVPP | 1 | 2 | 1.1005 | 1.2870 | -0.1866 |
| MgN | Magnesium Nitride | B3LYP/6-311+G(3df,2p) | 1 | 2 | 1.8982 | 2.0842 | -0.1860 |
| C2H3+ | vinyl cation | B3LYP/6-31+G** | 1 | 2 | 1.1036 | 1.2896 | -0.1860 |
| Si2H2 | disilyne | B3LYP/daug-cc-pVTZ | 1 | 3 | 1.4931 | 1.6790 | -0.1859 |
| Si2H2 | disilyne | B3LYP/daug-cc-pVTZ | 2 | 4 | 1.4931 | 1.6790 | -0.1859 |
| C2H3+ | vinyl cation | B3LYP/6-31+G** | 1 | 2 | 1.1037 | 1.2896 | -0.1859 |
| Si2H2 | disilyne | B3LYP/aug-cc-pVTZ | 1 | 3 | 1.4933 | 1.6791 | -0.1858 |
| Si2H2 | disilyne | B3LYP/aug-cc-pVTZ | 2 | 4 | 1.4933 | 1.6791 | -0.1858 |
| C2H3+ | vinyl cation | B3LYP/6-31G** | 1 | 2 | 1.1031 | 1.2889 | -0.1857 |
| MgN | Magnesium Nitride | B3LYP/aug-cc-pVTZ | 1 | 2 | 1.9024 | 2.0879 | -0.1856 |
| C2H3+ | vinyl cation | B3LYP/6-31G** | 1 | 2 | 1.1033 | 1.2889 | -0.1856 |
| Si2H2 | disilyne | B3LYP/Def2TZVPP | 2 | 4 | 1.4890 | 1.6745 | -0.1855 |
| C2H3+ | vinyl cation | B3LYP/6-31G* | 1 | 2 | 1.1036 | 1.2890 | -0.1854 |
| C2H3+ | vinyl cation | B3LYP/6-31G* | 1 | 2 | 1.1036 | 1.2890 | -0.1854 |
| C2H3+ | vinyl cation | B3LYP/6-31G* | 1 | 2 | 1.1037 | 1.2890 | -0.1853 |
| C2H3+ | vinyl cation | B3LYP/6-31G* | 1 | 2 | 1.1037 | 1.2890 | -0.1853 |
| Si2H2 | disilyne | B3LYP/6-311+G(3df,2p) | 2 | 4 | 1.4890 | 1.6734 | -0.1843 |
| Si2H2 | disilyne | B3LYP/6-31G(2df,p) | 1 | 3 | 1.4934 | 1.6774 | -0.1840 |
| Si2H2 | disilyne | B3LYP/6-31G(2df,p) | 2 | 4 | 1.4934 | 1.6774 | -0.1840 |
| Si2H2 | disilyne | B3LYP/Def2TZVPP | 1 | 3 | 1.4906 | 1.6745 | -0.1839 |
| Si2H2 | disilyne | B3LYP/Def2TZVPP | 2 | 4 | 1.4906 | 1.6745 | -0.1839 |
| Si2H2 | disilyne | B3LYP/6-311+G(3df,2p) | 2 | 4 | 1.4908 | 1.6734 | -0.1826 |
| Si2H2 | disilyne | B3LYP/6-311+G(3df,2p) | 1 | 3 | 1.4908 | 1.6734 | -0.1826 |
| KCN | Potassium cyanide | B3LYP/6-311+G(3df,2p) | 1 | 2 | 2.5898 | 2.7701 | -0.1803 |
| SF2- | sulfur difluoride anion | B3LYP/aug-cc-pVDZ | 1 | 2 | 1.7107 | 1.8862 | -0.1756 |
| BCl- | boron monochloride anion | B3LYP/aug-cc-pVTZ | 1 | 2 | 1.8916 | 2.0668 | -0.1751 |
| CH3CN- | acetonitrile anion | B3LYP/6-31G(2df,p) | 1 | 2 | 1.4166 | 1.5905 | -0.1739 |
| CH3CN- | acetonitrile anion | B3LYP/6-31G(2df,p) | 1 | 2 | 1.4167 | 1.5905 | -0.1738 |
| NaH+ | sodium hydride cation | B3LYP/aug-cc-pVTZ | 1 | 2 | 2.5730 | 2.7451 | -0.1721 |
| NaH+ | sodium hydride cation | B3LYP/aug-cc-pVTZ | 1 | 2 | 2.5731 | 2.7451 | -0.1720 |
| S3 | Sulfur trimer | B3LYP/6-311G* | 1 | 2 | 1.9527 | 2.1246 | -0.1720 |
| S3 | Sulfur trimer | B3LYP/6-311G* | 1 | 3 | 1.9527 | 2.1246 | -0.1720 |
| S3 | Sulfur trimer | B3LYP/6-311G* | 1 | 2 | 1.9527 | 2.1246 | -0.1720 |
| S3 | Sulfur trimer | B3LYP/6-311G* | 1 | 3 | 1.9527 | 2.1246 | -0.1720 |
| SF2- | sulfur difluoride anion | B3LYP/cc-pVTZ | 1 | 2 | 1.6834 | 1.8553 | -0.1719 |
| CH3CN- | acetonitrile anion | B3LYP/6-31G** | 1 | 2 | 1.4212 | 1.5928 | -0.1716 |
| CH3CN- | acetonitrile anion | B3LYP/6-31G** | 1 | 2 | 1.4212 | 1.5928 | -0.1715 |
| CH3CN- | acetonitrile anion | B3LYP/6-31G* | 1 | 2 | 1.4218 | 1.5921 | -0.1703 |
| CH3CN- | acetonitrile anion | B3LYP/6-31G* | 1 | 2 | 1.4218 | 1.5921 | -0.1703 |
| KCN | Potassium cyanide | B3LYP/6-311G* | 1 | 2 | 2.5833 | 2.7532 | -0.1699 |
| S3 | Sulfur trimer | B3LYP/6-311+G(3df,2p) | 1 | 2 | 1.9219 | 2.0910 | -0.1691 |
| S3 | Sulfur trimer | B3LYP/6-311+G(3df,2p) | 1 | 3 | 1.9219 | 2.0910 | -0.1691 |
| C10H8 | Azulene | B3LYP/TZVP | 2 | 9 | 1.2317 | 1.4007 | -0.1691 |
| C10H8 | Azulene | B3LYP/TZVP | 1 | 3 | 1.2254 | 1.3933 | -0.1680 |
| S3 | Sulfur trimer | B3LYP/cc-pV(T+d)Z | 1 | 2 | 1.9226 | 2.0905 | -0.1678 |
| S3 | Sulfur trimer | B3LYP/cc-pV(T+d)Z | 1 | 3 | 1.9226 | 2.0905 | -0.1678 |
| S3 | Sulfur trimer | B3LYP/cc-pV(T+d)Z | 1 | 2 | 1.9226 | 2.0905 | -0.1678 |
| S3 | Sulfur trimer | B3LYP/cc-pV(T+d)Z | 1 | 3 | 1.9226 | 2.0905 | -0.1678 |
| S3 | Sulfur trimer | B3LYP/aug-cc-pVDZ | 1 | 2 | 1.9589 | 2.1267 | -0.1678 |
| S3 | Sulfur trimer | B3LYP/aug-cc-pVDZ | 1 | 3 | 1.9589 | 2.1267 | -0.1678 |
| S3 | Sulfur trimer | B3LYP/aug-cc-pVDZ | 1 | 2 | 1.9589 | 2.1267 | -0.1678 |
| S3 | Sulfur trimer | B3LYP/aug-cc-pVDZ | 1 | 3 | 1.9589 | 2.1267 | -0.1678 |
| S3 | Sulfur trimer | B3LYP/aug-cc-pVTZ | 1 | 2 | 1.9353 | 2.1029 | -0.1676 |
| S3 | Sulfur trimer | B3LYP/aug-cc-pVTZ | 1 | 3 | 1.9353 | 2.1029 | -0.1676 |
| S3 | Sulfur trimer | B3LYP/aug-cc-pVTZ | 1 | 2 | 1.9353 | 2.1029 | -0.1676 |
| S3 | Sulfur trimer | B3LYP/aug-cc-pVTZ | 1 | 3 | 1.9353 | 2.1029 | -0.1676 |
| S3 | Sulfur trimer | B3LYP/Def2TZVPP | 1 | 2 | 1.9232 | 2.0908 | -0.1676 |
| S3 | Sulfur trimer | B3LYP/Def2TZVPP | 1 | 3 | 1.9232 | 2.0908 | -0.1676 |
| S3 | Sulfur trimer | B3LYP/cc-pVDZ | 1 | 2 | 1.9596 | 2.1268 | -0.1672 |
| S3 | Sulfur trimer | B3LYP/cc-pVDZ | 1 | 3 | 1.9596 | 2.1268 | -0.1672 |
| S3 | Sulfur trimer | B3LYP/cc-pVDZ | 1 | 2 | 1.9596 | 2.1268 | -0.1672 |
| S3 | Sulfur trimer | B3LYP/cc-pVDZ | 1 | 3 | 1.9596 | 2.1268 | -0.1672 |
| S3 | Sulfur trimer | B3LYP/cc-pVTZ | 1 | 2 | 1.9362 | 2.1028 | -0.1666 |
| S3 | Sulfur trimer | B3LYP/cc-pVTZ | 1 | 3 | 1.9362 | 2.1028 | -0.1666 |
| S3 | Sulfur trimer | B3LYP/cc-pVTZ | 1 | 2 | 1.9362 | 2.1028 | -0.1666 |
| S3 | Sulfur trimer | B3LYP/cc-pVTZ | 1 | 3 | 1.9362 | 2.1028 | -0.1666 |
| S3 | Sulfur trimer | B3LYP/TZVP | 1 | 2 | 1.9566 | 2.1231 | -0.1665 |
| S3 | Sulfur trimer | B3LYP/TZVP | 1 | 3 | 1.9566 | 2.1231 | -0.1665 |
| C10H8 | Azulene | B3LYP/TZVP | 4 | 6 | 1.2272 | 1.3936 | -0.1664 |
Only show differences greater than 0.05 Ångstrom.