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Release 22May 2022
NIST Standard Reference Database 101
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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 1 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/TZVP 1 3 2.1738 1.1706 1.0033
C5H10O 3-Pentanone B3LYP/6-31+G** 2 4 2.5364 1.5253 1.0111
C5H10O 3-Pentanone B3LYP/6-31+G** 2 3 2.5364 1.5253 1.0111
O3H+ protonated ozone B3LYP/3-21G 1 3 2.3017 1.2894 1.0122
KCN Potassium cyanide B3LYP/6-311G* 1 2 3.6004 2.5856 1.0148
KCN Potassium cyanide B3LYP/6-311+G(3df,2p) 1 2 3.6055 2.5898 1.0157
KCN Potassium cyanide B3LYP/TZVP 1 2 3.6957 2.6796 1.0161
LiCN lithium cyanide B3LYP/aug-cc-pVTZ 1 2 2.9300 1.9073 1.0227
LiCN lithium cyanide B3LYP/cc-pCVTZ 1 2 2.9272 1.9041 1.0231
KCN Potassium cyanide B3LYP/6-31G** 1 2 3.6358 2.6120 1.0237
KCN Potassium cyanide B3LYP/6-31G* 1 2 3.6358 2.6120 1.0237
KCN Potassium cyanide B3LYP/6-31+G** 1 2 3.6654 2.6393 1.0260
LiCN lithium cyanide B3LYP/3-21G 1 2 2.9376 1.9076 1.0300
LiCN lithium cyanide B3LYP/6-311G* 1 2 2.9356 1.9036 1.0320
LiCN lithium cyanide B3LYP/TZVP 1 2 2.9518 1.9166 1.0351
LiCN lithium cyanide B3LYP/aug-cc-pVDZ 1 2 2.9617 1.9241 1.0376
LiCN lithium cyanide B3LYP/6-31+G** 1 2 2.9651 1.9257 1.0395
LiCN lithium cyanide B3LYP/cc-pVDZ 1 2 2.9702 1.9304 1.0398
NaCN Sodium Cyanide B3LYP/cc-pCVTZ 1 3 3.2775 2.2368 1.0407
LiCN lithium cyanide B3LYP/6-31G** 1 2 2.9619 1.9194 1.0424
LiCN lithium cyanide B3LYP/6-31G* 1 2 2.9619 1.9194 1.0424
NaCN Sodium Cyanide B3LYP/cc-pVTZ 1 3 3.2854 2.2419 1.0435
NaCN Sodium Cyanide B3LYP/6-311G* 1 3 3.2823 2.2376 1.0447
CH3CHCHCH3 2-Butene, (Z)- B3LYP/cc-pVTZ 2 4 2.5435 1.4986 1.0449
CH3CHCHCH3 2-Butene, (Z)- B3LYP/cc-pVTZ 1 3 2.5435 1.4986 1.0449
NaCN Sodium Cyanide B3LYP/aug-cc-pVTZ 1 3 3.2865 2.2410 1.0455
KCN Potassium cyanide B3LYP/3-21G 1 2 3.6363 2.5900 1.0464
C3H7NO Propanamide B3LYP/aug-cc-pVTZ 4 5 2.2622 1.2132 1.0490
NaCN Sodium Cyanide B3LYP/TZVP 1 3 3.2902 2.2406 1.0496
NaCN Sodium Cyanide B3LYP/aug-cc-pVDZ 1 3 3.2978 2.2466 1.0512
NaCN Sodium Cyanide B3LYP/6-31G* 1 3 3.2802 2.2247 1.0555
NaCN Sodium Cyanide B3LYP/6-31G** 1 3 3.2802 2.2247 1.0555
CH3CHCHCH3 2-Butene, (Z)- B3LYP/cc-pVTZ 3 7 2.1453 1.0883 1.0570
NaCN Sodium Cyanide B3LYP/cc-pVDZ 1 3 3.2875 2.2302 1.0573
C3H4N2 1H-Imidazole B3LYP/TZVP 5 9 2.1397 1.0775 1.0622
NaCN Sodium Cyanide B3LYP/6-31+G** 1 3 3.2991 2.2348 1.0643
NaCN Sodium Cyanide B3LYP/3-21G 1 3 3.2377 2.1680 1.0697
CH3CHCHCH3 2-Butene, (Z)- B3LYP/cc-pVTZ 3 10 2.1691 1.0935 1.0757
C3H4N2 1H-Imidazole B3LYP/TZVP 3 8 2.1591 1.0760 1.0831
C5H10O 3-Pentanone B3LYP/6-31+G** 5 12 2.1789 1.0936 1.0853
C3H3NO Isoxazole B3LYP/cc-pVDZ 2 7 2.1800 1.0894 1.0906
C3H3NO Isoxazole B3LYP/6-31G(2df,p) 2 7 2.1733 1.0808 1.0925
C3H3NO Isoxazole B3LYP/cc-pVTZ 2 7 2.1720 1.0783 1.0936
C3H3NO Isoxazole B3LYP/6-311+G(3df,2p) 2 7 2.1722 1.0785 1.0937
C3H3NO Isoxazole B3LYP/6-311G* 2 7 2.1754 1.0814 1.0941
C3H3NO Isoxazole B3LYP/6-31G* 2 7 2.1777 1.0829 1.0948
C3H3NO Isoxazole B3LYP/TZVP 2 7 2.1749 1.0794 1.0955
C3H3NO Isoxazole B3LYP/6-31G** 2 7 2.1779 1.0824 1.0955
C3H3NO Isoxazole B3LYP/aug-cc-pVTZ 2 7 2.1744 1.0783 1.0962
C3H3NO Isoxazole B3LYP/Def2TZVPP 2 7 2.1751 1.0785 1.0965
C3H4N2 1H-Imidazole B3LYP/TZVP 1 6 2.1052 1.0066 1.0987
C3H4N2 1H-Imidazole B3LYP/cc-pVDZ 5 9 2.1868 1.0880 1.0987
C3H3NO Isoxazole B3LYP/6-31+G** 2 7 2.1832 1.0824 1.1008
C3H4N2 1H-Imidazole B3LYP/cc-pVTZ 5 9 2.1783 1.0766 1.1018
C3H4N2 1H-Imidazole B3LYP/6-311G* 5 9 2.1822 1.0799 1.1023
C3H4N2 1H-Imidazole B3LYP/aug-cc-pVTZ 5 9 2.1788 1.0763 1.1024
C3H4N2 1H-Imidazole B3LYP/6-31G* 5 9 2.1843 1.0816 1.1027
C3H4N2 1H-Imidazole B3LYP/6-31G** 5 9 2.1842 1.0809 1.1033
C3H4N2 1H-Imidazole B3LYP/cc-pVDZ 3 8 2.2130 1.0858 1.1273
C3H3NO Isoxazole B3LYP/3-21G 2 7 2.2066 1.0783 1.1283
C3H4N2 1H-Imidazole B3LYP/3-21G 5 9 2.2055 1.0753 1.1302
C3H4N2 1H-Imidazole B3LYP/cc-pVTZ 3 8 2.2050 1.0748 1.1302
C3H4N2 1H-Imidazole B3LYP/6-311G* 3 8 2.2091 1.0781 1.1310
C3H4N2 1H-Imidazole B3LYP/6-31G* 3 8 2.2112 1.0795 1.1317
C3H4N2 1H-Imidazole B3LYP/aug-cc-pVTZ 3 8 2.2070 1.0747 1.1323
C3H4N2 1H-Imidazole B3LYP/6-31G** 3 8 2.2111 1.0787 1.1324
C3H4N2 1H-Imidazole B3LYP/6-311G* 1 6 2.1452 1.0070 1.1382
C3H4N2 1H-Imidazole B3LYP/6-31G* 1 6 2.1483 1.0095 1.1388
C3H4N2 1H-Imidazole B3LYP/cc-pVTZ 1 6 2.1435 1.0047 1.1388
C3H4N2 1H-Imidazole B3LYP/aug-cc-pVTZ 1 6 2.1444 1.0046 1.1397
C3H4N2 1H-Imidazole B3LYP/6-31G** 1 6 2.1489 1.0082 1.1407
C3H4N2 1H-Imidazole B3LYP/cc-pVDZ 1 6 2.1556 1.0118 1.1438
C3H4N2 1H-Imidazole B3LYP/3-21G 1 6 2.1662 1.0123 1.1539
NaCN Sodium Cyanide B3LYP/3-21G 2 3 3.3439 2.1810 1.1628
C3H4N2 1H-Imidazole B3LYP/3-21G 3 8 2.2384 1.0749 1.1634
KCN Potassium cyanide B3LYP/3-21G 1 3 3.7665 2.5814 1.1851
NaCN Sodium Cyanide B3LYP/cc-pVTZ 2 3 3.4029 2.2122 1.1907
NaCN Sodium Cyanide B3LYP/TZVP 2 3 3.4029 2.2119 1.1910
NaCN Sodium Cyanide B3LYP/aug-cc-pVTZ 2 3 3.4023 2.2106 1.1917
NaCN Sodium Cyanide B3LYP/6-31G* 2 3 3.3959 2.2039 1.1920
NaCN Sodium Cyanide B3LYP/6-31G** 2 3 3.3959 2.2039 1.1920
NaCN Sodium Cyanide B3LYP/6-311G* 2 3 3.4011 2.2074 1.1937
NaCN Sodium Cyanide B3LYP/cc-pVDZ 2 3 3.4027 2.2056 1.1970
NaCN Sodium Cyanide B3LYP/6-31+G** 2 3 3.4077 2.2090 1.1987
KCN Potassium cyanide B3LYP/TZVP 1 3 3.8430 2.6416 1.2014
KCN Potassium cyanide B3LYP/6-31G** 1 3 3.7823 2.5780 1.2042
KCN Potassium cyanide B3LYP/6-31G* 1 3 3.7823 2.5780 1.2042
NaCN Sodium Cyanide B3LYP/aug-cc-pVDZ 2 3 3.4196 2.2106 1.2090
KCN Potassium cyanide B3LYP/6-311G* 1 3 3.7483 2.5246 1.2237
KCN Potassium cyanide B3LYP/6-311+G(3df,2p) 1 3 3.7527 2.5274 1.2253
KCN Potassium cyanide B3LYP/6-31+G** 1 3 3.8126 2.5867 1.2260
Mg2 Magnesium diatomic B3LYP/aug-cc-pVTZ 1 2 3.9256 2.6829 1.2427
Mg2 Magnesium diatomic B3LYP/aug-cc-pVTZ 1 2 3.9256 2.6829 1.2427
C6H12 Cyclohexane B3LYP/aug-cc-pVTZ 3 6 2.7870 1.5331 1.2539
C6H12 Cyclohexane B3LYP/cc-pVTZ 3 6 2.7873 1.5324 1.2549
C6H12 Cyclohexane B3LYP/6-31G* 3 6 2.7937 1.5372 1.2565
NaCN Sodium Cyanide B3LYP/TZVP 2 3 3.4029 2.1180 1.2849
NaCN Sodium Cyanide B3LYP/aug-cc-pVTZ 2 3 3.4023 2.1159 1.2864
NaCN Sodium Cyanide B3LYP/cc-pVTZ 2 3 3.4029 2.1143 1.2887
NaCN Sodium Cyanide B3LYP/cc-pCVTZ 2 3 3.3969 2.1068 1.2901
NaCN Sodium Cyanide B3LYP/6-31+G** 2 3 3.4077 2.1158 1.2919
NaCN Sodium Cyanide B3LYP/3-21G 2 3 3.3439 2.0517 1.2922
NaCN Sodium Cyanide B3LYP/6-311G* 2 3 3.4011 2.1084 1.2927
NaCN Sodium Cyanide B3LYP/6-31G* 2 3 3.3959 2.0981 1.2978
NaCN Sodium Cyanide B3LYP/6-31G** 2 3 3.3959 2.0981 1.2978
NaCN Sodium Cyanide B3LYP/cc-pVDZ 2 3 3.4027 2.1030 1.2997
NaCN Sodium Cyanide B3LYP/aug-cc-pVDZ 2 3 3.4196 2.1156 1.3039
KCN Potassium cyanide B3LYP/3-21G 1 3 3.7665 2.4484 1.3181
KCN Potassium cyanide B3LYP/6-311+G(3df,2p) 1 3 3.7527 2.4339 1.3188
KCN Potassium cyanide B3LYP/TZVP 1 3 3.8430 2.5226 1.3204
KCN Potassium cyanide B3LYP/6-311G* 1 3 3.7483 2.4254 1.3230
KCN Potassium cyanide B3LYP/6-31G** 1 3 3.7823 2.4526 1.3297
KCN Potassium cyanide B3LYP/6-31G* 1 3 3.7823 2.4526 1.3297
KCN Potassium cyanide B3LYP/6-31+G** 1 3 3.8126 2.4803 1.3324
C4H8S Thiophene, tetrahydro- B3LYP/aug-cc-pVTZ 11 12 2.4716 1.0877 1.3838
HCl- hydrogen chloride anion B3LYP/Def2TZVPP 1 2 3.6356 2.1699 1.4657
C6H12 Cyclohexane B3LYP/aug-cc-pVTZ 2 5 3.0476 1.5331 1.5144
C6H12 Cyclohexane B3LYP/cc-pVTZ 2 5 3.0477 1.5324 1.5153
C6H12 Cyclohexane B3LYP/6-31G* 2 5 3.0567 1.5372 1.5195
C4H8S Thiophene, tetrahydro- B3LYP/aug-cc-pVTZ 10 12 2.6105 1.0894 1.5212
HClO3 Chloric Acid B3LYP/aug-cc-pVTZ 2 5 2.5343 0.9747 1.5596
HClO3 Chloric Acid B3LYP/aug-cc-pVTZ 2 5 2.5424 0.9747 1.5677
Si2H4 Disilene B3LYP/6-31G(2df,p) 2 5 3.0643 1.4807 1.5836
HClO3 Chloric Acid B3LYP/6-31G* 2 5 2.5712 0.9827 1.5885
HClO3 Chloric Acid B3LYP/6-31G* 2 5 2.5713 0.9827 1.5886
Si2H4 Disilene B3LYP/6-31G(2df,p) 2 5 3.0643 1.4755 1.5888
Si2H4 Disilene B3LYP/6-311+G(3df,2p) 2 5 3.0739 1.4782 1.5957
Si2H4 Disilene B3LYP/6-31G** 2 5 3.0815 1.4845 1.5970
Si2H4 Disilene B3LYP/Def2TZVPP 2 5 3.0750 1.4779 1.5971
Si2H4 Disilene B3LYP/daug-cc-pVTZ 2 5 3.0812 1.4806 1.6006
Si2H4 Disilene B3LYP/aug-cc-pVTZ 2 5 3.0815 1.4808 1.6007
Si2H4 Disilene B3LYP/6-311+G(3df,2p) 2 5 3.0739 1.4730 1.6009
Si2H4 Disilene B3LYP/cc-pVTZ 2 5 3.0822 1.4810 1.6013
Si2H4 Disilene B3LYP/Def2TZVPP 2 5 3.0750 1.4728 1.6023
Si2H4 Disilene B3LYP/6-31+G** 2 5 3.0871 1.4843 1.6029
Si2H4 Disilene B3LYP/6-31G** 2 5 3.0815 1.4779 1.6036
Si2H4 Disilene B3LYP/6-31G* 2 5 3.0908 1.4865 1.6043
Si2H4 Disilene B3LYP/daug-cc-pVTZ 2 5 3.0812 1.4752 1.6060
Si2H4 Disilene B3LYP/aug-cc-pVTZ 2 5 3.0815 1.4753 1.6062
Si2H4 Disilene B3LYP/cc-pVTZ 2 5 3.0822 1.4754 1.6068
Si2H4 Disilene B3LYP/TZVP 2 5 3.0939 1.4852 1.6087
Si2H4 Disilene B3LYP/6-31+G** 2 5 3.0871 1.4774 1.6097
Si2H4 Disilene B3LYP/6-31G* 2 5 3.0908 1.4797 1.6111
Si2H4 Disilene B3LYP/cc-pVDZ 2 5 3.1082 1.4935 1.6146
Si2H4 Disilene B3LYP/TZVP 2 5 3.0939 1.4786 1.6153
Si2H4 Disilene B3LYP/aug-cc-pVDZ 2 5 3.1078 1.4914 1.6164
Si2H4 Disilene B3LYP/daug-cc-pVDZ 2 5 3.1081 1.4910 1.6170
Si2H4 Disilene B3LYP/6-311G* 2 5 3.1019 1.4832 1.6187
Si2H4 Disilene B3LYP/cc-pVDZ 2 5 3.1082 1.4866 1.6215
C5H10O 3-Pentanone B3LYP/6-31+G** 6 16 2.7163 1.0936 1.6227
Si2H4 Disilene B3LYP/aug-cc-pVDZ 2 5 3.1078 1.4845 1.6233
Si2H4 Disilene B3LYP/daug-cc-pVDZ 2 5 3.1081 1.4841 1.6239
Si2H4 Disilene B3LYP/6-311G* 2 5 3.1019 1.4765 1.6254
CH3CHCHCH3 2-Butene, (Z)- B3LYP/cc-pVTZ 3 9 2.7422 1.0935 1.6487
Si2H4 Disilene B3LYP/3-21G 2 5 3.1931 1.4924 1.7006
Si2H4 Disilene B3LYP/3-21G 2 5 3.1931 1.4871 1.7060
C5H10 Cyclopropane, 1,1-dimethyl- B3LYP/cc-pVTZ 5 12 2.8174 1.0929 1.7245
C3H4N2 1H-Imidazole B3LYP/TZVP 1 2 3.1081 1.3651 1.7429
C8H8 cyclooctatetraene B3LYP/aug-cc-pVTZ 3 7 3.2305 1.4720 1.7585
C8H8 cyclooctatetraene B3LYP/aug-cc-pVTZ 2 6 3.2305 1.4720 1.7585
C8H8 cyclooctatetraene B3LYP/aug-cc-pVTZ 6 8 3.1016 1.3345 1.7671
C8H8 cyclooctatetraene B3LYP/aug-cc-pVTZ 5 7 3.1016 1.3345 1.7671
C4H8S Thiophene, tetrahydro- B3LYP/aug-cc-pVTZ 3 6 3.3080 1.5305 1.7775
C3H4N2 1H-Imidazole B3LYP/aug-cc-pVTZ 1 2 3.1697 1.3627 1.8070
C3H4N2 1H-Imidazole B3LYP/cc-pVTZ 1 2 3.1726 1.3624 1.8102
C3H4N2 1H-Imidazole B3LYP/6-311G* 1 2 3.1816 1.3660 1.8156
C3H4N2 1H-Imidazole B3LYP/6-31G** 1 2 3.1866 1.3671 1.8195
C3H4N2 1H-Imidazole B3LYP/6-31G* 1 2 3.1882 1.3671 1.8211
C3H4N2 1H-Imidazole B3LYP/cc-pVDZ 1 2 3.1929 1.3679 1.8250
C3H4N2 1H-Imidazole B3LYP/3-21G 1 2 3.2095 1.3842 1.8253
CH3CHCHCH3 2-Butene, (Z)- B3LYP/cc-pVTZ 1 2 3.1725 1.3314 1.8411
C4H6 1-Methylcyclopropene B3LYP/aug-cc-pVTZ 3 10 3.3173 1.4757 1.8416
C4H6 1-Methylcyclopropene B3LYP/cc-pVTZ 3 10 3.3179 1.4728 1.8451
CH3CHNOH Acetaldoxime B3LYP/aug-cc-pVDZ 4 5 2.8162 0.9651 1.8511
C4H6 1-Methylcyclopropene B3LYP/6-31G* 3 10 3.3372 1.4792 1.8580
H2SO4 Sulfuric acid B3LYP/aug-cc-pVTZ 4 7 2.8739 0.9669 1.9070
H2SO4 Sulfuric acid B3LYP/aug-cc-pVTZ 5 6 2.8739 0.9669 1.9070
C5H6 1,3-Cyclopentadiene B3LYP/cc-pVTZ 7 10 3.3185 1.3411 1.9774
C5H6 1,3-Cyclopentadiene B3LYP/cc-pVTZ 7 10 3.3185 1.3411 1.9774
C5H6 1,3-Cyclopentadiene B3LYP/cc-pVTZ 1 9 3.0805 1.0958 1.9847
C5H6 1,3-Cyclopentadiene B3LYP/cc-pVTZ 1 9 3.0805 1.0958 1.9847
C5H6 1,3-Cyclopentadiene B3LYP/cc-pVTZ 2 9 3.0805 1.0958 1.9847
C5H6 1,3-Cyclopentadiene B3LYP/cc-pVTZ 2 9 3.0805 1.0958 1.9847
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