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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
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
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
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
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
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
Si2H4 Disilene B3LYP/cc-pVTZ 1 2 2.1661 2.6460 -0.4798
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
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
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
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
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) 3 4 2.5593 2.8907 -0.3314
S4 Sulfur tetramer B3LYP/6-31G(2df,p) 1 2 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 1 2 2.5677 2.8961 -0.3284
S4 Sulfur tetramer B3LYP/daug-cc-pVTZ 3 4 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 3 4 2.5559 2.8826 -0.3267
S4 Sulfur tetramer B3LYP/cc-pCVTZ 1 2 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
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
S4 Sulfur tetramer B3LYP/6-311+G(3df,2p) 3 4 2.5583 2.8802 -0.3219
S4 Sulfur tetramer B3LYP/6-311+G(3df,2p) 1 2 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
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** 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** 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
SF2- sulfur difluoride anion B3LYP/aug-cc-pVTZ 1 3 1.8622 2.1654 -0.3032
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 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
C2H2+ acetylene cation B3LYP/3-21G 1 3 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 2 4 1.4650 1.7449 -0.2799
Si2H2 disilyne B3LYP/3-21G 1 3 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 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/aug-cc-pVTZ 1 3 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 2 4 1.5051 1.7449 -0.2398
Si2H2 disilyne B3LYP/3-21G 1 3 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** 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
C2H2+ acetylene cation B3LYP/6-31+G** 1 3 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** 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 1.3198 -0.2367
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
C2H2+ acetylene cation B3LYP/6-31G* 1 3 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* 1 3 1.4612 1.6886 -0.2275
Si2H2 disilyne B3LYP/6-311G* 2 4 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 2 1.8648 2.0908 -0.2260
S3 Sulfur trimer B3LYP/Def2TZVPP 1 3 1.8648 2.0908 -0.2260
C2H6O2S Dimethyl sulfone B3LYP/aug-cc-pVTZ 1 5 1.5753 1.8007 -0.2254
C2H6O2S Dimethyl sulfone B3LYP/aug-cc-pVTZ 1 4 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
Si2H2 disilyne B3LYP/6-31G** 2 4 1.4630 1.6863 -0.2233
Si2H2 disilyne B3LYP/6-31G** 1 3 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** 1 3 1.4628 1.6851 -0.2223
Si2H2 disilyne B3LYP/6-31+G** 2 4 1.4628 1.6851 -0.2223
Si2H2 disilyne B3LYP/cc-pVTZ 2 4 1.4598 1.6802 -0.2204
Si2H2 disilyne B3LYP/cc-pVTZ 1 3 1.4598 1.6802 -0.2204
Si2H2 disilyne B3LYP/aug-cc-pVTZ 1 3 1.4597 1.6791 -0.2194
Si2H2 disilyne B3LYP/aug-cc-pVTZ 2 4 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
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
Si2H2 disilyne B3LYP/6-311+G(3df,2p) 2 4 1.4590 1.6734 -0.2143
Si2H2 disilyne B3LYP/6-311+G(3df,2p) 1 3 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
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
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
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* 1 3 1.4942 1.6886 -0.1945
Si2H2 disilyne B3LYP/6-311G* 2 4 1.4942 1.6886 -0.1945
Si2H2 disilyne B3LYP/cc-pVDZ 1 3 1.5055 1.6999 -0.1944
Si2H2 disilyne B3LYP/cc-pVDZ 2 4 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 2 4 1.4964 1.6895 -0.1931
Si2H2 disilyne B3LYP/TZVP 1 3 1.4964 1.6895 -0.1931
Si2H2 disilyne B3LYP/aug-cc-pVDZ 2 4 1.5031 1.6958 -0.1927
Si2H2 disilyne B3LYP/aug-cc-pVDZ 1 3 1.5031 1.6958 -0.1927
Si2H2 disilyne B3LYP/6-31+G** 2 4 1.4926 1.6851 -0.1925
Si2H2 disilyne B3LYP/daug-cc-pVDZ 2 4 1.5030 1.6952 -0.1923
Si2H2 disilyne B3LYP/daug-cc-pVDZ 1 3 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* 2 4 1.4981 1.6896 -0.1915
Si2H2 disilyne B3LYP/6-31G* 1 3 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
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
Si2H2 disilyne B3LYP/cc-pVTZ 2 4 1.4909 1.6802 -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
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
C2H3+ vinyl cation B3LYP/6-31+G** 1 2 1.1036 1.2896 -0.1860
Si2H2 disilyne B3LYP/daug-cc-pVTZ 2 4 1.4931 1.6790 -0.1859
Si2H2 disilyne B3LYP/daug-cc-pVTZ 1 3 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 2 4 1.4933 1.6791 -0.1858
Si2H2 disilyne B3LYP/aug-cc-pVTZ 1 3 1.4933 1.6791 -0.1858
C2H3+ vinyl cation B3LYP/6-31G** 1 2 1.1031 1.2889 -0.1857
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) 1 3 1.4908 1.6734 -0.1826
Si2H2 disilyne B3LYP/6-311+G(3df,2p) 2 4 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
S3 Sulfur trimer B3LYP/6-31G(2df,p) 1 2 1.9329 2.0986 -0.1657
S3 Sulfur trimer B3LYP/6-31G(2df,p) 1 3 1.9329 2.0986 -0.1657
C10H8 Azulene B3LYP/TZVP 8 10 1.2387 1.4028 -0.1642
S3 Sulfur trimer B3LYP/6-31+G** 1 2 1.9517 2.1158 -0.1641
S3 Sulfur trimer B3LYP/6-31+G** 1 3 1.9517 2.1158 -0.1641
S3 Sulfur trimer B3LYP/6-31+G** 1 2 1.9517 2.1158 -0.1641
S3 Sulfur trimer B3LYP/6-31+G** 1 3 1.9517 2.1158 -0.1641
S3 Sulfur trimer B3LYP/6-31G* 1 2 1.9518 2.1142 -0.1624
S3 Sulfur trimer B3LYP/6-31G* 1 3 1.9518 2.1142 -0.1624
S3 Sulfur trimer B3LYP/6-31G* 1 2 1.9518 2.1142 -0.1624
S3 Sulfur trimer B3LYP/6-31G* 1 3 1.9518 2.1142 -0.1624
S3 Sulfur trimer B3LYP/6-31G** 1 2 1.9518 2.1142 -0.1624
S3 Sulfur trimer B3LYP/6-31G** 1 3 1.9518 2.1142 -0.1624
S3 Sulfur trimer B3LYP/6-31G** 1 2 1.9518 2.1142 -0.1624
S3 Sulfur trimer B3LYP/6-31G** 1 3 1.9518 2.1142 -0.1624
Ar2 Argon diatomic B3LYP/6-31G(2df,p) 1 2 3.9472 4.1057 -0.1585
C5H6 1,3-Cyclopentadiene B3LYP/cc-pVTZ 7 9 1.3434 1.5017 -0.1583
C5H6 1,3-Cyclopentadiene B3LYP/cc-pVTZ 7 9 1.3434 1.5017 -0.1583
H2OH2O water dimer B3LYP/3-21G 1 3 1.7498 1.9074 -0.1576
H2OH2O water dimer B3LYP/3-21G 1 3 1.7498 1.9074 -0.1576
KCN Potassium cyanide B3LYP/TZVP 1 2 2.6788 2.8359 -0.1571
H2OH2O water dimer B3LYP/3-21G 1 3 1.7506 1.9074 -0.1568
BH4- borohydride anion B3LYP/Def2TZVPP 1 2 1.0794 1.2351 -0.1558
BH4- borohydride anion B3LYP/Def2TZVPP 1 3 1.0794 1.2351 -0.1558
BH4- borohydride anion B3LYP/Def2TZVPP 1 4 1.0794 1.2351 -0.1558
BH4- borohydride anion B3LYP/Def2TZVPP 1 5 1.0794 1.2351 -0.1558
CH2OOH CH2OOH radical B3LYP/aug-cc-pVTZ 1 2 1.2014 1.3566 -0.1552
Si2H2 disilyne B3LYP/cc-pVDZ 1 2 1.9805 2.1322 -0.1518
Si2H2 disilyne B3LYP/daug-cc-pVDZ 1 2 1.9814 2.1326 -0.1512
Si2H2 disilyne B3LYP/aug-cc-pVDZ 1 2 1.9816 2.1327 -0.1512
Si2H2 disilyne B3LYP/TZVP 1 2 1.9715 2.1224 -0.1509
Si2H2 disilyne B3LYP/6-311G* 1 2 1.9673 2.1179 -0.1506
KCN Potassium cyanide B3LYP/6-31+G** 1 2 2.6373 2.7874 -0.1501
Si2H2 disilyne B3LYP/cc-pVTZ 1 2 1.9685 2.1171 -0.1486
Si2H2 disilyne B3LYP/daug-cc-pVTZ 1 2 1.9689 2.1171 -0.1482
Si2H2 disilyne B3LYP/aug-cc-pVTZ 1 2 1.9690 2.1171 -0.1480
Si2H2 disilyne B3LYP/6-31G(2df,p) 1 2 1.9660 2.1140 -0.1480
Si2H2 disilyne B3LYP/6-31G* 1 2 1.9737 2.1212 -0.1476
Si2H2 disilyne B3LYP/6-31+G** 1 2 1.9744 2.1219 -0.1475
Si2H2 disilyne B3LYP/6-31G** 1 2 1.9744 2.1216 -0.1472
Si2H2 disilyne B3LYP/Def2TZVPP 1 2 1.9649 2.1114 -0.1465
Si2H2 disilyne B3LYP/6-311+G(3df,2p) 1 2 1.9654 2.1118 -0.1464
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Only show differences greater than 0.05 Ångstrom.