National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 18October 2016
NIST Standard Reference Database 101
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XIXIndex of properties
XXH-bond dimers
XXIOddities

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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 0.05 Ångstrom are shown.
Species Name Method/Basis Atom1 Atom2 Bond Length (Ångstrom)
Fine Grid Ultrafine Grid Difference
C8H16 cyclooctane B3LYP/3-21G 3 5 1.5503 3.5046 -1.9543
C8H16 cyclooctane B3LYP/3-21G 4 6 1.5541 3.5044 -1.9503
N2O5 Dinitrogen pentoxide B3LYP/aug-cc-pVTZ 2 6 1.1883 3.0540 -1.8657
C3H4N2 1H-Imidazole B3LYP/6-31G* 1 2 1.3672 3.1882 -1.8210
Ar2 Argon dimer 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
C2H8N2 Ethylenediamine B3LYP/6-31G* 4 5 1.0199 2.8006 -1.7808
C2H8N2 Ethylenediamine B3LYP/6-31G* 4 6 1.0199 2.8006 -1.7808
C2H8N2 Ethylenediamine B3LYP/6-31G* 3 7 1.0199 2.8006 -1.7808
C2H8N2 Ethylenediamine B3LYP/6-31G* 3 8 1.0199 2.8006 -1.7808
C8H16 cyclooctane B3LYP/3-21G 3 11 1.0994 2.7639 -1.6645
C2H8N2 Ethylenediamine B3LYP/6-31G* 1 11 1.0992 2.7567 -1.6575
C2H8N2 Ethylenediamine B3LYP/6-31G* 2 10 1.0992 2.7567 -1.6575
C2H8N2 Ethylenediamine B3LYP/6-31G* 1 12 1.0992 2.7567 -1.6575
C2H8N2 Ethylenediamine B3LYP/6-31G* 2 9 1.0992 2.7567 -1.6575
HClO3 Chloric Acid B3LYP/6-31G* 2 5 0.9827 2.5713 -1.5886
H2Ar H2 Ar dimer B3LYP/aug-cc-pVTZ 1 2 4.5925 6.1353 -1.5429
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 dimer 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
FO2 Dioxygen monofluoride 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
NaCN Sodium Cyanide B3LYP/3-21G 2 3 2.1189 3.3439 -1.2250
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
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 dimer 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
C8H16 cyclooctane B3LYP/3-21G 1 3 1.5419 2.6433 -1.1014
C8H16 cyclooctane B3LYP/3-21G 7 8 1.5483 2.6434 -1.0950
C8H16 cyclooctane B3LYP/3-21G 6 8 1.5483 2.6433 -1.0949
C8H16 cyclooctane B3LYP/3-21G 2 4 1.5503 2.6433 -1.0930
C8H16 cyclooctane B3LYP/3-21G 5 7 1.5541 2.6433 -1.0892
C8H16 cyclooctane B3LYP/3-21G 4 17 1.0964 2.1775 -1.0811
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
C8H16 cyclooctane B3LYP/3-21G 5 16 1.0986 2.1453 -1.0468
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
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
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
N2O5 Dinitrogen pentoxide B3LYP/aug-cc-pVTZ 3 5 1.5699 2.5724 -1.0025
NeH neon hydrogen B3LYP/3-21G 1 2 2.3490 3.3227 -0.9737
Ar2 Argon dimer B3LYP/6-311G* 1 2 4.8430 5.7645 -0.9215
NaCN Sodium Cyanide B3LYP/aug-cc-pVTZ 1 3 2.3887 3.2869 -0.8982
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
HBr- hydrogen bromide anion B3LYP/aug-cc-pVTZ 1 2 2.1938 3.0809 -0.8871
C3H4N2 1H-Imidazole B3LYP/6-31G* 1 3 1.3807 2.2648 -0.8841
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
C3H4N2 1H-Imidazole B3LYP/cc-pVTZ 1 3 1.3759 2.2524 -0.8765
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
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
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
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
LiCN lithium cyanide B3LYP/6-311G* 1 2 2.1658 2.9354 -0.7696
LiCN lithium cyanide B3LYP/cc-pCVTZ 1 2 2.1605 2.9272 -0.7668
LiCN lithium cyanide B3LYP/aug-cc-pVTZ 1 2 2.1674 2.9296 -0.7623
C2H3+ vinyl cation B3LYP/aug-cc-pVTZ 1 3 1.2871 2.0442 -0.7572
Ar2 Argon dimer B3LYP/6-31+G** 1 2 4.9465 5.6994 -0.7529
LiCN lithium cyanide B3LYP/3-21G 1 2 2.2130 2.9374 -0.7244
HClO3 Chloric Acid B3LYP/6-31G* 1 3 1.4856 2.2072 -0.7216
NaCN Sodium Cyanide B3LYP/3-21G 1 3 2.5410 3.2382 -0.6972
HClO3 Chloric Acid B3LYP/aug-cc-pVTZ 1 3 1.4703 2.1597 -0.6894
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 0.9713 1.5916 -0.6203
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
C2H6+ ethane cation B3LYP/6-31G* 1 2 1.4407 1.9638 -0.5230
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
C2H6+ ethane cation B3LYP/6-31G* 1 2 1.4440 1.9638 -0.5198
ClF- clorine monofluoride anion B3LYP/aug-cc-pVTZ 1 2 2.2764 2.7855 -0.5091
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
NF3- Nitrogen trifluoride anion B3LYP/6-31G* 1 4 1.6296 2.1289 -0.4993
Be2 Beryllium diatomic B3LYP/cc-pVDZ 1 2 2.0144 2.5083 -0.4939
Be2 Beryllium diatomic B3LYP/aug-cc-pVDZ 1 2 2.0143 2.5028 -0.4884
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
Be2 Beryllium diatomic B3LYP/aug-cc-pVTZ 1 2 2.0028 2.4823 -0.4795
Ar2 Argon dimer B3LYP/aug-cc-pVDZ 1 2 4.3388 4.8152 -0.4764
NeH neon hydrogen B3LYP/cc-pVDZ 1 2 2.7451 3.2035 -0.4584
GaAs Gallium arsenide B3LYP/3-21G 1 2 2.1827 2.6368 -0.4541
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
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
AlGa Aluminum Gallium B3LYP/3-21G 1 2 2.7628 3.1572 -0.3945
Be2 Beryllium diatomic B3LYP/TZVP 1 2 2.0057 2.3627 -0.3570
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
AlH3+ aluminum trihydride cation B3LYP/6-31G* 1 2 1.6514 1.9764 -0.3250
AlGa Aluminum Gallium B3LYP/TZVP 1 2 2.7480 3.0712 -0.3231
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
NaO+ sodium oxide cation B3LYP/aug-cc-pVTZ 1 2 2.4983 2.8196 -0.3212
Na2- sodium dimer 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
SF2- sulfur difluoride anion B3LYP/aug-cc-pVDZ 1 3 1.8861 2.1975 -0.3114
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
C8H16 cyclooctane B3LYP/3-21G 6 21 3.4472 3.7499 -0.3026
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
SF2- sulfur difluoride anion B3LYP/cc-pVDZ 1 3 1.8706 2.1534 -0.2828
NH3NH3 Ammonia Dimer B3LYP/aug-cc-pVTZ 1 3 2.3008 2.5780 -0.2771
NaCN Sodium Cyanide B3LYP/3-21G 1 3 2.1679 2.4401 -0.2722
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 7 9 1.0833 1.3449 -0.2615
C3H8S2 1,3-Propanedithiol B3LYP/aug-cc-pVTZ 6 8 1.0833 1.3449 -0.2615
NH3NH3 Ammonia Dimer B3LYP/TZVP 1 3 2.2365 2.4980 -0.2615
LiCN lithium cyanide B3LYP/aug-cc-pVTZ 1 2 1.9075 2.1672 -0.2597
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
LiCN lithium cyanide B3LYP/cc-pCVTZ 1 2 1.9041 2.1605 -0.2563
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
LiCN lithium cyanide B3LYP/6-31+G** 1 2 1.9256 2.1792 -0.2536
LiCN lithium cyanide B3LYP/cc-pVDZ 1 2 1.9303 2.1816 -0.2513
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
SF2- sulfur difluoride anion B3LYP/6-31G* 1 3 1.8426 2.0831 -0.2405
NaBe Sodium Beryllium B3LYP/aug-cc-pVTZ 1 2 2.8925 3.1245 -0.2320
H2OH2O water dimer B3LYP/6-31G* 1 3 1.9354 2.1634 -0.2281
Si2 Silicon diatomic B3LYP/6-31G* 1 2 2.0682 2.2865 -0.2184
C2H6O2S Dimethyl sulfone B3LYP/aug-cc-pVTZ 1 4 1.5753 1.7920 -0.2167
C2H6O2S Dimethyl sulfone B3LYP/aug-cc-pVTZ 1 5 1.5753 1.7920 -0.2167
Li2- lithium dimer anion B3LYP/aug-cc-pVTZ 1 2 3.0289 3.2449 -0.2160
NaCN Sodium Cyanide B3LYP/6-31+G** 1 3 2.2347 2.4500 -0.2153
NH3NH3 Ammonia Dimer B3LYP/cc-pVTZ 1 3 2.2930 2.5045 -0.2115
NaCN Sodium Cyanide B3LYP/cc-pVDZ 1 3 2.2301 2.4387 -0.2085
NH3NH3 Ammonia Dimer B3LYP/TZVP 1 3 2.2903 2.4980 -0.2077
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
NaCN Sodium Cyanide B3LYP/TZVP 1 3 2.2408 2.4476 -0.2069
NaCN Sodium Cyanide B3LYP/6-311G* 1 3 2.2376 2.4397 -0.2021
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
Si2 Silicon diatomic B3LYP/aug-cc-pVTZ 1 2 2.0654 2.2637 -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
NaCN Sodium Cyanide B3LYP/aug-cc-pVDZ 1 3 2.2466 2.4417 -0.1951
GaP Gallium monophosphide B3LYP/3-21G 1 2 2.1307 2.3205 -0.1898
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
H2OH2O water dimer B3LYP/3-21G 1 3 1.7506 1.9379 -0.1873
SF2- sulfur difluoride anion B3LYP/aug-cc-pVTZ 1 2 1.6760 1.8629 -0.1869
C2H3+ vinyl cation B3LYP/6-31G* 1 2 1.1036 1.2890 -0.1854
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
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
SF2- sulfur difluoride anion B3LYP/cc-pVTZ 1 2 1.6834 1.8553 -0.1719
C10H8 Azulene B3LYP/TZVP 2 9 1.2317 1.4007 -0.1691
C10H8 Azulene B3LYP/TZVP 1 3 1.2254 1.3933 -0.1680
C10H8 Azulene B3LYP/TZVP 4 6 1.2272 1.3936 -0.1664
C10H8 Azulene B3LYP/TZVP 8 10 1.2387 1.4028 -0.1642
GaP Gallium monophosphide B3LYP/aug-cc-pVDZ 1 2 2.1176 2.2782 -0.1606
GaP Gallium monophosphide B3LYP/6-311G* 1 2 2.1018 2.2616 -0.1599
GaP Gallium monophosphide B3LYP/TZVP 1 2 2.1079 2.2678 -0.1598
AlP Aluminum monophosphide B3LYP/3-21G 1 2 2.1434 2.3029 -0.1595
C8H16 cyclooctane B3LYP/3-21G 7 20 4.6679 4.8273 -0.1594
GaP Gallium monophosphide B3LYP/aug-cc-pVTZ 1 2 2.1039 2.2628 -0.1589
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
GaP Gallium monophosphide B3LYP/cc-pVTZ 1 2 2.1025 2.2605 -0.1580
GaP Gallium monophosphide B3LYP/cc-pVDZ 1 2 2.1146 2.2725 -0.1579
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
H2OH2O water dimer B3LYP/3-21G 1 3 1.7506 1.9074 -0.1568
CH2OOH CH2OOH B3LYP/aug-cc-pVTZ 1 2 1.2014 1.3566 -0.1552
GaN Gallium mononitride B3LYP/6-31G* 1 2 1.7303 1.8794 -0.1491
GaN Gallium mononitride B3LYP/aug-cc-pVDZ 1 2 1.7371 1.8852 -0.1481
GaP Gallium monophosphide B3LYP/6-31G** 1 2 2.0954 2.2427 -0.1473
GaP Gallium monophosphide B3LYP/6-31G* 1 2 2.0954 2.2427 -0.1473
SF2- sulfur difluoride anion B3LYP/cc-pVDZ 1 2 1.7248 1.8708 -0.1460
C2Cl4 Tetrachloroethylene B3LYP/aug-cc-pVTZ 2 5 1.5793 1.7253 -0.1459
C2Cl4 Tetrachloroethylene B3LYP/aug-cc-pVTZ 1 3 1.5793 1.7253 -0.1459
C2Cl4 Tetrachloroethylene B3LYP/aug-cc-pVTZ 2 6 1.5793 1.7253 -0.1459
C2Cl4 Tetrachloroethylene B3LYP/aug-cc-pVTZ 1 4 1.5793 1.7253 -0.1459
GaN Gallium mononitride B3LYP/cc-pVDZ 1 2 1.7290 1.8749 -0.1459
C10H8 Azulene B3LYP/TZVP 5 7 1.2415 1.3874 -0.1458
GaP Gallium monophosphide B3LYP/6-31+G** 1 2 2.0835 2.2277 -0.1442
GaN Gallium mononitride B3LYP/aug-cc-pVTZ 1 2 1.7204 1.8637 -0.1433
LiO- lithium oxide anion B3LYP/aug-cc-pVTZ 1 2 1.6111 1.7542 -0.1430
AlP Aluminum monophosphide B3LYP/6-31+G** 1 2 2.0940 2.2366 -0.1426
AlP Aluminum monophosphide B3LYP/6-31G* 1 2 2.0932 2.2356 -0.1424
AlP Aluminum monophosphide B3LYP/6-31G** 1 2 2.0932 2.2356 -0.1424
AlP Aluminum monophosphide B3LYP/6-311G* 1 2 2.0868 2.2290 -0.1422
AlP Aluminum monophosphide B3LYP/TZVP 1 2 2.0943 2.2356 -0.1413
GaN Gallium mononitride B3LYP/cc-pVTZ 1 2 1.7210 1.8616 -0.1406
NaO sodium monoxide B3LYP/3-21G 1 2 1.8889 2.0287 -0.1399
NaO sodium monoxide B3LYP/3-21G 1 2 1.8889 2.0287 -0.1399
LiO- lithium oxide anion B3LYP/6-31G* 1 2 1.6151 1.7549 -0.1398
AlP Aluminum monophosphide B3LYP/aug-cc-pVDZ 1 2 2.1100 2.2497 -0.1397
AlP Aluminum monophosphide B3LYP/aug-cc-pVTZ 1 2 2.0915 2.2308 -0.1394
B2Cl4 Diboron tetrachloride B3LYP/aug-cc-pVTZ 1 2 1.5454 1.6848 -0.1393
AlP Aluminum monophosphide B3LYP/cc-pVTZ 1 2 2.0907 2.2298 -0.1391
SF2- sulfur difluoride anion B3LYP/6-31G* 1 2 1.7043 1.8430 -0.1387
NH3NH3 Ammonia Dimer B3LYP/6-31G* 1 3 2.2812 2.4198 -0.1386
AlP Aluminum monophosphide B3LYP/cc-pVDZ 1 2 2.1068 2.2453 -0.1385
NH3NH3 Ammonia Dimer B3LYP/6-31G* 1 3 2.2812 2.4194 -0.1382
C4H4 cyclobutadiene B3LYP/6-31G* 3 4 1.4405 1.5783 -0.1377
C4H4 cyclobutadiene B3LYP/6-31G* 1 2 1.4405 1.5783 -0.1377
CF2ClCFCl2 Ethane, 1,1,2-trichloro-1,2,2-trifluoro- B3LYP/aug-cc-pVTZ 1 5 1.6381 1.7745 -0.1364
AlH3+ aluminum trihydride cation B3LYP/aug-cc-pVTZ 1 3 1.5582 1.6934 -0.1352
AlH3+ aluminum trihydride cation B3LYP/aug-cc-pVTZ 1 4 1.5582 1.6934 -0.1352
C4F4 tetrafluorcyclobutadiene B3LYP/cc-pVDZ 3 4 1.4416 1.5736 -0.1321
C4F4 tetrafluorcyclobutadiene B3LYP/cc-pVDZ 1 2 1.4416 1.5736 -0.1321
CCl- carbon monochloride anion B3LYP/aug-cc-pVTZ 1 2 1.8968 2.0279 -0.1311
ZnCH2 Zinc methylene B3LYP/6-31G* 1 2 1.7899 1.9205 -0.1305
NaCN Sodium Cyanide B3LYP/3-21G 2 3 2.0512 2.1810 -0.1299
ClF3 Chlorine trifluoride B3LYP/aug-cc-pVTZ 1 2 1.6254 1.7526 -0.1272
AlN Aluminum nitride B3LYP/aug-cc-pVTZ 1 2 1.6810 1.8082 -0.1272
SeOCl2 selenium oxychloride B3LYP/aug-cc-pVTZ 1 4 2.1125 2.2390 -0.1265
SeOCl2 selenium oxychloride B3LYP/aug-cc-pVTZ 1 3 2.1125 2.2390 -0.1265
NH3NH3 Ammonia Dimer B3LYP/cc-pVDZ 1 3 2.2783 2.4039 -0.1255
ClF3 Chlorine trifluoride B3LYP/TZVP 1 2 1.6558 1.7808 -0.1251
SiP Silicon monophosphide B3LYP/3-21G 1 2 2.0467 2.1716 -0.1249
Ar2 Argon dimer B3LYP/6-31G** 1 2 4.2139 4.3386 -0.1247
Ar2 Argon dimer B3LYP/6-31G* 1 2 4.2139 4.3385 -0.1246
ClF3 Chlorine trifluoride B3LYP/cc-pVTZ 1 2 1.6267 1.7510 -0.1243
C8H16 cyclooctane B3LYP/3-21G 4 6 3.3801 3.5044 -0.1243
C4F4 tetrafluorcyclobutadiene B3LYP/6-31G* 3 4 1.4391 1.5631 -0.1240
C4F4 tetrafluorcyclobutadiene B3LYP/6-31G* 1 2 1.4391 1.5631 -0.1240
ClF3 Chlorine trifluoride B3LYP/cc-pV(T+d)Z 1 2 1.6175 1.7406 -0.1231
ClF3 Chlorine trifluoride B3LYP/cc-pCVTZ 1 2 1.6177 1.7404 -0.1226
B2 Boron diatomic B3LYP/aug-cc-pVDZ 1 2 1.5313 1.6531 -0.1218
B2 Boron diatomic B3LYP/aug-cc-pVDZ 1 2 1.5313 1.6531 -0.1218
B2 Boron diatomic B3LYP/6-311G* 1 2 1.5182 1.6399 -0.1217
B2 Boron diatomic B3LYP/6-311G* 1 2 1.5183 1.6399 -0.1216
NaO sodium monoxide B3LYP/6-31G** 1 2 1.9220 2.0430 -0.1211
NaO sodium monoxide B3LYP/6-31G** 1 2 1.9220 2.0430 -0.1211
LiH+ lithium hydride cation B3LYP/aug-cc-pVTZ 1 2 2.1973 2.3182 -0.1209
LiH+ lithium hydride cation B3LYP/aug-cc-pVTZ 1 2 2.1973 2.3182 -0.1209
B2 Boron diatomic B3LYP/3-21G 1 2 1.5311 1.6518 -0.1207
B2 Boron diatomic B3LYP/3-21G 1 2 1.5311 1.6518 -0.1207
NaO sodium monoxide B3LYP/6-31G* 1 2 1.9220 2.0425 -0.1205
NaO sodium monoxide B3LYP/6-31G* 1 2 1.9220 2.0425 -0.1205
NaO sodium monoxide B3LYP/6-31G* 1 2 1.9220 2.0425 -0.1205
NaO sodium monoxide B3LYP/6-31G* 1 2 1.9220 2.0425 -0.1205
B2 Boron diatomic B3LYP/cc-pVDZ 1 2 1.5322 1.6526 -0.1203
B2 Boron diatomic B3LYP/cc-pVDZ 1 2 1.5322 1.6526 -0.1203
B2 Boron diatomic B3LYP/cc-pVTZ 1 2 1.5162 1.6364 -0.1201
B2 Boron diatomic B3LYP/cc-pVTZ 1 2 1.5163 1.6364 -0.1201
B2 Boron diatomic B3LYP/6-31+G** 1 2 1.5254 1.6452 -0.1198
B2 Boron diatomic B3LYP/TZVP 1 2 1.5178 1.6376 -0.1198
B2 Boron diatomic B3LYP/6-31+G** 1 2 1.5255 1.6452 -0.1197
B2 Boron diatomic B3LYP/TZVP 1 2 1.5178 1.6376 -0.1197
AlH3 aluminum trihydride B3LYP/3-21G 1 2 1.4854 1.6050 -0.1197
AlH3 aluminum trihydride B3LYP/3-21G 1 3 1.4854 1.6050 -0.1197
AlH3 aluminum trihydride B3LYP/3-21G 1 4 1.4854 1.6050 -0.1197
ClF3 Chlorine trifluoride B3LYP/aug-cc-pVDZ 1 2 1.6569 1.7764 -0.1195
ClF3 Chlorine trifluoride B3LYP/6-311G* 1 2 1.6668 1.7859 -0.1191
LiO lithium oxide B3LYP/3-21G 1 2 1.5569 1.6751 -0.1182
LiO lithium oxide B3LYP/3-21G 1 2 1.5569 1.6751 -0.1182
ClF3 Chlorine trifluoride B3LYP/6-31+G** 1 2 1.6543 1.7722 -0.1178
B2 Boron diatomic B3LYP/6-31G** 1 2 1.5239 1.6407 -0.1168
B2 Boron diatomic B3LYP/6-31G* 1 2 1.5239 1.6407 -0.1168
B2 Boron diatomic B3LYP/6-31G** 1 2 1.5239 1.6407 -0.1168
B2 Boron diatomic B3LYP/6-31G* 1 2 1.5239 1.6404 -0.1165
BeN Beryllium mononitride B3LYP/aug-cc-pVDZ 1 2 1.4990 1.6134 -0.1144
LiBe Lithium Beryllium B3LYP/aug-cc-pVTZ 1 2 2.5632 2.6768 -0.1136
BeN Beryllium mononitride B3LYP/aug-cc-pVTZ 1 2 1.4901 1.6020 -0.1119
BeN Beryllium mononitride B3LYP/6-31G* 1 2 1.4951 1.6066 -0.1115
BeN Beryllium mononitride B3LYP/cc-pVTZ 1 2 1.4891 1.6000 -0.1109
ClF3 Chlorine trifluoride B3LYP/cc-pVDZ 1 2 1.6690 1.7790 -0.1101
C4F4 tetrafluorcyclobutadiene B3LYP/cc-pVDZ 1 4 1.3320 1.4416 -0.1095
C4F4 tetrafluorcyclobutadiene B3LYP/cc-pVDZ 2 3 1.3320 1.4416 -0.1095
NaO sodium monoxide B3LYP/TZVP 1 2 1.9669 2.0763 -0.1094
HCN- Hydrogen cyanide anion B3LYP/aug-cc-pVTZ 1 2 1.0717 1.1804 -0.1086
BeN Beryllium mononitride B3LYP/cc-pVDZ 1 2 1.4978 1.6064 -0.1086
Si2 Silicon diatomic B3LYP/6-311+G(3df,2p) 1 2 2.1588 2.2670 -0.1082
C4F4 tetrafluorcyclobutadiene B3LYP/6-31G* 1 4 1.3313 1.4391 -0.1078
C4F4 tetrafluorcyclobutadiene B3LYP/6-31G* 2 3 1.3313 1.4391 -0.1078
ClF3 Chlorine trifluoride B3LYP/6-31G* 1 2 1.6505 1.7570 -0.1065
ClF3 Chlorine trifluoride B3LYP/6-31G** 1 2 1.6505 1.7570 -0.1065
H2Ar H2 Ar dimer B3LYP/cc-pVTZ 1 2 4.3397 4.4461 -0.1064
NaCN Sodium Cyanide B3LYP/6-31G* 2 3 2.0979 2.2039 -0.1061
NaCN Sodium Cyanide B3LYP/6-31G** 2 3 2.0979 2.2039 -0.1061
C4F4 tetrafluorcyclobutadiene B3LYP/aug-cc-pVDZ 1 2 1.4412 1.5470 -0.1057
C4F4 tetrafluorcyclobutadiene B3LYP/aug-cc-pVDZ 3 4 1.4412 1.5470 -0.1057
AlH3 aluminum trihydride B3LYP/cc-pVDZ 1 3 1.4854 1.5905 -0.1052
AlH3 aluminum trihydride B3LYP/cc-pVDZ 1 4 1.4854 1.5905 -0.1052
AlH3 aluminum trihydride B3LYP/cc-pVDZ 1 2 1.4854 1.5905 -0.1052
SiP Silicon monophosphide B3LYP/6-311G* 1 2 1.9877 2.0912 -0.1036
NaO sodium monoxide B3LYP/6-31+G** 1 2 1.9635 2.0668 -0.1032
NaO sodium monoxide B3LYP/6-31+G** 1 2 1.9635 2.0668 -0.1032
C2+ carbon diatomic cation B3LYP/3-21G 1 2 1.3362 1.4392 -0.1030
NaCN Sodium Cyanide B3LYP/cc-pVDZ 2 3 2.1028 2.2056 -0.1028
C4F4 tetrafluorcyclobutadiene B3LYP/aug-cc-pVDZ 1 4 1.3389 1.4412 -0.1023
C4F4 tetrafluorcyclobutadiene B3LYP/aug-cc-pVDZ 2 3 1.3389 1.4412 -0.1023
S8 Octasulfur B3LYP/aug-cc-pVTZ 4 6 1.9742 2.0762 -0.1020
S8 Octasulfur B3LYP/aug-cc-pVTZ 3 7 1.9742 2.0762 -0.1020
S8 Octasulfur B3LYP/aug-cc-pVTZ 2 8 1.9742 2.0762 -0.1020
S8 Octasulfur B3LYP/aug-cc-pVTZ 1 5 1.9742 2.0762 -0.1020
S8 Octasulfur B3LYP/aug-cc-pVTZ 1 8 1.9742 2.0762 -0.1020
S8 Octasulfur B3LYP/aug-cc-pVTZ 2 7 1.9742 2.0762 -0.1020
S8 Octasulfur B3LYP/aug-cc-pVTZ 3 6 1.9742 2.0762 -0.1020
S8 Octasulfur B3LYP/aug-cc-pVTZ 4 5 1.9742 2.0762 -0.1020
AlH3 aluminum trihydride B3LYP/6-31G** 1 4 1.4854 1.5863 -0.1010
AlH3 aluminum trihydride B3LYP/6-31G** 1 3 1.4854 1.5863 -0.1010
AlH3 aluminum trihydride B3LYP/6-31G** 1 2 1.4854 1.5863 -0.1010
AlH3 aluminum trihydride B3LYP/6-31+G** 1 2 1.4854 1.5862 -0.1009
AlH3 aluminum trihydride B3LYP/6-31+G** 1 4 1.4854 1.5862 -0.1009
AlH3 aluminum trihydride B3LYP/6-31+G** 1 3 1.4854 1.5862 -0.1009
SiP Silicon monophosphide B3LYP/6-31G** 1 2 1.9949 2.0952 -0.1003
SiP Silicon monophosphide B3LYP/6-31G* 1 2 1.9949 2.0952 -0.1003
B2 Boron diatomic B3LYP/3-21G 1 2 1.5311 1.6313 -0.1002
B2 Boron diatomic B3LYP/3-21G 1 2 1.5311 1.6313 -0.1002
SiP Silicon monophosphide B3LYP/6-31+G** 1 2 1.9951 2.0952 -0.1001
ZnCH2 Zinc methylene B3LYP/6-31G* 1 2 1.7899 1.8895 -0.0996
NaCN Sodium Cyanide B3LYP/6-311G* 2 3 2.1080 2.2074 -0.0993
NO3+ nitrogen trioxide cation B3LYP/aug-cc-pVTZ 1 3 1.2192 1.3182 -0.0990
NO3+ nitrogen trioxide cation B3LYP/aug-cc-pVTZ 1 4 1.2192 1.3182 -0.0990
NO3+ nitrogen trioxide cation B3LYP/aug-cc-pVTZ 1 3 1.2192 1.3182 -0.0990
NO3+ nitrogen trioxide cation B3LYP/aug-cc-pVTZ 1 4 1.2192 1.3182 -0.0990
AlH3 aluminum trihydride B3LYP/6-311G* 1 4 1.4854 1.5841 -0.0987
AlH3 aluminum trihydride B3LYP/6-311G* 1 3 1.4854 1.5841 -0.0987
AlH3 aluminum trihydride B3LYP/6-311G* 1 2 1.4854 1.5841 -0.0987
LiO lithium oxide B3LYP/6-311G* 1 2 1.5863 1.6847 -0.0984
LiO lithium oxide B3LYP/6-311G* 1 2 1.5863 1.6847 -0.0984
NO3+ nitrogen trioxide cation B3LYP/cc-pVTZ 1 3 1.2190 1.3174 -0.0984
NO3+ nitrogen trioxide cation B3LYP/cc-pVTZ 1 4 1.2190 1.3174 -0.0984
NaCN Sodium Cyanide B3LYP/cc-pVTZ 2 3 2.1139 2.2122 -0.0983
NO3+ nitrogen trioxide cation B3LYP/cc-pVTZ 1 4 1.2191 1.3174 -0.0983
NO3+ nitrogen trioxide cation B3LYP/cc-pVTZ 1 3 1.2191 1.3174 -0.0983
B2 Boron diatomic B3LYP/6-311G* 1 2 1.5182 1.6159 -0.0976
B2 Boron diatomic B3LYP/6-311G* 1 2 1.5183 1.6159 -0.0976
NO3 Nitrogen trioxide B3LYP/aug-cc-pVTZ 1 2 1.2317 1.3290 -0.0974
NO3 Nitrogen trioxide B3LYP/aug-cc-pVTZ 1 2 1.2317 1.3290 -0.0974
AlH3 aluminum trihydride B3LYP/cc-pVTZ 1 3 1.4854 1.5826 -0.0972
AlH3 aluminum trihydride B3LYP/cc-pVTZ 1 3 1.4854 1.5826 -0.0972
AlH3 aluminum trihydride B3LYP/cc-pVTZ 1 4 1.4854 1.5826 -0.0972
AlH3 aluminum trihydride B3LYP/cc-pVTZ 1 4 1.4854 1.5826 -0.0972
AlH3 aluminum trihydride B3LYP/cc-pVTZ 1 2 1.4854 1.5826 -0.0972
AlH3 aluminum trihydride B3LYP/cc-pVTZ 1 2 1.4854 1.5826 -0.0972
SiP Silicon monophosphide B3LYP/cc-pVTZ 1 2 1.9883 2.0853 -0.0970
SiP Silicon monophosphide B3LYP/cc-pVDZ 1 2 2.0026 2.0993 -0.0967
LiO lithium oxide B3LYP/6-31G* 1 2 1.6012 1.6979 -0.0967
LiO lithium oxide B3LYP/6-31G* 1 2 1.6012 1.6979 -0.0967
LiO lithium oxide B3LYP/6-31G* 1 2 1.6012 1.6979 -0.0967
LiO lithium oxide B3LYP/6-31G* 1 2 1.6012 1.6979 -0.0967
LiO lithium oxide B3LYP/6-31G** 1 2 1.6012 1.6979 -0.0967
LiO lithium oxide B3LYP/6-31G** 1 2 1.6012 1.6979 -0.0967
SiP Silicon monophosphide B3LYP/aug-cc-pVTZ 1 2 1.9888 2.0854 -0.0967
SiP Silicon monophosphide B3LYP/aug-cc-pVDZ 1 2 2.0044 2.1010 -0.0965
BH- boron monohydride anion B3LYP/6-31G* 1 2 1.2156 1.3121 -0.0965
B2 Boron diatomic B3LYP/aug-cc-pVDZ 1 2 1.5313 1.6276 -0.0963
B2 Boron diatomic B3LYP/aug-cc-pVDZ 1 2 1.5313 1.6276 -0.0963
B2 Boron diatomic B3LYP/cc-pVTZ 1 2 1.5162 1.6125 -0.0962
B2 Boron diatomic B3LYP/cc-pVTZ 1 2 1.5163 1.6125 -0.0962
NO3+ nitrogen trioxide cation B3LYP/aug-cc-pVDZ 1 3 1.2253 1.3213 -0.0960
NO3+ nitrogen trioxide cation B3LYP/aug-cc-pVDZ 1 4 1.2253 1.3213 -0.0960
NO3+ nitrogen trioxide cation B3LYP/aug-cc-pVDZ 1 4 1.2253 1.3213 -0.0960
NO3+ nitrogen trioxide cation B3LYP/aug-cc-pVDZ 1 3 1.2253 1.3213 -0.0960
NO3+ nitrogen trioxide cation B3LYP/6-31G* 1 3 1.2278 1.3238 -0.0960
NO3+ nitrogen trioxide cation B3LYP/6-31G* 1 4 1.2278 1.3238 -0.0960
NO3+ nitrogen trioxide cation B3LYP/6-31G* 1 4 1.2278 1.3238 -0.0960
NO3+ nitrogen trioxide cation B3LYP/6-31G* 1 3 1.2278 1.3238 -0.0960
B2 Boron diatomic B3LYP/cc-pVDZ 1 2 1.5322 1.6277 -0.0955
B2 Boron diatomic B3LYP/cc-pVDZ 1 2 1.5322 1.6277 -0.0955
BP Boron monophosphide B3LYP/3-21G 1 2 1.6853 1.7807 -0.0954
B2 Boron diatomic B3LYP/TZVP 1 2 1.5178 1.6130 -0.0953
FOOF Perfluoroperoxide B3LYP/aug-cc-pVTZ 2 3 1.2275 1.3228 -0.0952
NO3+ nitrogen trioxide cation B3LYP/cc-pVDZ 1 3 1.2239 1.3191 -0.0952
NO3+ nitrogen trioxide cation B3LYP/cc-pVDZ 1 4 1.2239 1.3191 -0.0952
NO3+ nitrogen trioxide cation B3LYP/cc-pVDZ 1 4 1.2239 1.3191 -0.0952
NO3+ nitrogen trioxide cation B3LYP/cc-pVDZ 1 3 1.2239 1.3191 -0.0952
B2 Boron diatomic B3LYP/TZVP 1 2 1.5178 1.6130 -0.0952
NaCN Sodium Cyanide B3LYP/aug-cc-pVTZ 2 3 2.1155 2.2106 -0.0951
NaCN Sodium Cyanide B3LYP/aug-cc-pVDZ 2 3 2.1155 2.2106 -0.0951
B2 Boron diatomic B3LYP/6-31+G** 1 2 1.5254 1.6201 -0.0946
B2 Boron diatomic B3LYP/6-31+G** 1 2 1.5255 1.6201 -0.0946
NaCN Sodium Cyanide B3LYP/TZVP 2 3 2.1181 2.2119 -0.0938
B2 Boron diatomic B3LYP/6-31G** 1 2 1.5239 1.6175 -0.0937
B2 Boron diatomic B3LYP/6-31G* 1 2 1.5239 1.6175 -0.0937
B2 Boron diatomic B3LYP/6-31G** 1 2 1.5239 1.6175 -0.0936
NaCN Sodium Cyanide B3LYP/6-31+G** 2 3 2.1157 2.2090 -0.0933
CH3OH- Methyl alcohol anion B3LYP/3-21G 2 6 1.8033 1.8933 -0.0900
NCl- nitrogen monochloride anion B3LYP/aug-cc-pVTZ 1 2 1.7857 1.8741 -0.0884
LiO lithium oxide B3LYP/6-31+G** 1 2 1.6196 1.7078 -0.0882
LiO lithium oxide B3LYP/6-31+G** 1 2 1.6196 1.7078 -0.0882
HCCN cyanomethylene B3LYP/aug-cc-pVDZ 1 2 1.2937 1.3807 -0.0870
HCCN cyanomethylene B3LYP/cc-pVDZ 1 2 1.2949 1.3816 -0.0867
HCCN cyanomethylene B3LYP/6-311G* 1 2 1.2856 1.3721 -0.0865
C2+ carbon diatomic cation B3LYP/aug-cc-pVTZ 1 2 1.3173 1.4036 -0.0863
C2+ carbon diatomic cation B3LYP/cc-pVTZ 1 2 1.3174 1.4034 -0.0859
HCCN cyanomethylene B3LYP/6-31G* 1 2 1.2903 1.3761 -0.0858
BP Boron monophosphide B3LYP/6-31G* 1 2 1.6674 1.7532 -0.0858
BP Boron monophosphide B3LYP/6-31G** 1 2 1.6674 1.7532 -0.0858
HCCN cyanomethylene B3LYP/6-31+G** 1 2 1.2917 1.3774 -0.0858
HCCN cyanomethylene B3LYP/3-21G 1 2 1.2810 1.3667 -0.0857
C2+ carbon diatomic cation B3LYP/6-31G** 1 2 1.3242 1.4097 -0.0855
C2+ carbon diatomic cation B3LYP/6-31G* 1 2 1.3242 1.4097 -0.0855
C2+ carbon diatomic cation B3LYP/6-31G* 1 2 1.3242 1.4097 -0.0855
HCCN cyanomethylene B3LYP/cc-pVTZ 1 2 1.2826 1.3681 -0.0855
HCCN cyanomethylene B3LYP/6-31G** 1 2 1.2905 1.3759 -0.0854
HCCN cyanomethylene B3LYP/aug-cc-pVTZ 1 2 1.2826 1.3679 -0.0854
BP Boron monophosphide B3LYP/6-31+G** 1 2 1.6687 1.7539 -0.0852
C2+ carbon diatomic cation B3LYP/aug-cc-pVDZ 1 2 1.3303 1.4155 -0.0852
C2+ carbon diatomic cation B3LYP/6-31+G** 1 2 1.3243 1.4093 -0.0850
BP Boron monophosphide B3LYP/6-311G* 1 2 1.6618 1.7468 -0.0850
C2+ carbon diatomic cation B3LYP/TZVP 1 2 1.3161 1.4009 -0.0848
HCCN cyanomethylene B3LYP/TZVP 1 2 1.2839 1.3687 -0.0847
C2+ carbon diatomic cation B3LYP/6-311G* 1 2 1.3213 1.4059 -0.0847
CH3OH- Methyl alcohol anion B3LYP/cc-pVDZ 2 6 1.7276 1.8123 -0.0846
BP Boron monophosphide B3LYP/cc-pVTZ 1 2 1.6598 1.7444 -0.0846
BP Boron monophosphide B3LYP/aug-cc-pVTZ 1 2 1.6599 1.7443 -0.0844
C2+ carbon diatomic cation B3LYP/cc-pVDZ 1 2 1.3298 1.4141 -0.0843
NO3+ nitrogen trioxide cation B3LYP/6-31G* 1 2 1.1440 1.2279 -0.0839
BF3- Borane, trifluoro- anion B3LYP/aug-cc-pVTZ 1 4 1.3196 1.4035 -0.0838
BF3- Borane, trifluoro- anion B3LYP/aug-cc-pVTZ 1 3 1.3196 1.4035 -0.0838
BF3- Borane, trifluoro- anion B3LYP/aug-cc-pVTZ 1 2 1.3196 1.4035 -0.0838
NO3+ nitrogen trioxide cation B3LYP/6-31G* 1 2 1.1440 1.2278 -0.0838
BP Boron monophosphide B3LYP/TZVP 1 2 1.6643 1.7480 -0.0837
BP Boron monophosphide B3LYP/aug-cc-pVDZ 1 2 1.6755 1.7590 -0.0835
BP Boron monophosphide B3LYP/cc-pVDZ 1 2 1.6755 1.7586 -0.0831
AlH3+ aluminum trihydride cation B3LYP/6-31G* 1 3 1.5662 1.6482 -0.0820
AlH3+ aluminum trihydride cation B3LYP/6-31G* 1 4 1.5662 1.6482 -0.0820
LiN+ Lithium Nitride cation B3LYP/aug-cc-pVTZ 1 2 2.2275 2.3091 -0.0816
C2O4-- oxalate anion B3LYP/aug-cc-pVTZ 1 2 1.4920 1.5726 -0.0807
C3H8S2 1,3-Propanedithiol B3LYP/aug-cc-pVTZ 2 6 1.7567 1.8372 -0.0805
C3H8S2 1,3-Propanedithiol B3LYP/aug-cc-pVTZ 3 7 1.7567 1.8372 -0.0805
ClOO chloroperoxy radical B3LYP/aug-cc-pVTZ 2 3 1.1953 1.2750 -0.0797
ClOO chloroperoxy radical B3LYP/aug-cc-pVTZ 2 3 1.1953 1.2750 -0.0797
NO3+ nitrogen trioxide cation B3LYP/aug-cc-pVTZ 1 2 1.1314 1.2105 -0.0792
ClF3 Chlorine trifluoride B3LYP/3-21G 1 2 1.7789 1.8569 -0.0780
CO Carbon monoxide B3LYP/6-31G* 1 2 1.1379 1.2149 -0.0770
CO Carbon monoxide B3LYP/6-31G* 1 2 1.1379 1.2149 -0.0770
CH3OH- Methyl alcohol anion B3LYP/6-31G** 2 6 1.7851 1.8615 -0.0764
CP+ carbon monophosphide cation B3LYP/6-31G* 1 2 1.5568 1.6324 -0.0755
CP+ carbon monophosphide cation B3LYP/aug-cc-pVTZ 1 2 1.5510 1.6265 -0.0755
CF3CN Acetonitrile, trifluoro- B3LYP/aug-cc-pVTZ 1 2 1.4166 1.4921 -0.0755
SiC silicon monocarbide B3LYP/6-31G* 1 2 1.6487 1.7237 -0.0751
SiC silicon monocarbide B3LYP/6-31G* 1 2 1.6487 1.7237 -0.0751
SiC silicon monocarbide B3LYP/aug-cc-pVDZ 1 2 1.6601 1.7348 -0.0747
SiC silicon monocarbide B3LYP/aug-cc-pVDZ 1 2 1.6601 1.7348 -0.0747
CF- carbon monofluoride anion B3LYP/aug-cc-pVTZ 1 2 1.3797 1.4544 -0.0747
SiC silicon monocarbide B3LYP/cc-pVDZ 1 2 1.6594 1.7338 -0.0744
SiC silicon monocarbide B3LYP/cc-pVDZ 1 2 1.6594 1.7338 -0.0744
N2O5 Dinitrogen pentoxide B3LYP/aug-cc-pVTZ 1 3 1.3975 1.4715 -0.0740
SiC silicon monocarbide B3LYP/TZVP 1 2 1.6519 1.7259 -0.0740
SiC silicon monocarbide B3LYP/TZVP 1 2 1.6519 1.7259 -0.0740
HCCN cyanomethylene B3LYP/cc-pVTZ 1 2 1.2942 1.3681 -0.0739
HCCN cyanomethylene B3LYP/aug-cc-pVTZ 1 2 1.2942 1.3679 -0.0737
LiCl+ lithium chloride cation B3LYP/aug-cc-pVTZ 1 2 2.3873 2.4609 -0.0736
HCCN cyanomethylene B3LYP/TZVP 1 2 1.2952 1.3687 -0.0735
SiC silicon monocarbide B3LYP/cc-pVTZ 1 2 1.6461 1.7195 -0.0734
SiC silicon monocarbide B3LYP/cc-pVTZ 1 2 1.6461 1.7195 -0.0734
HCCN cyanomethylene B3LYP/cc-pVDZ 1 2 1.3092 1.3816 -0.0724
HCCN cyanomethylene B3LYP/aug-cc-pVDZ 1 2 1.3087 1.3807 -0.0720
NaCl+ sodium chloride cation B3LYP/aug-cc-pVTZ 1 2 2.8027 2.8747 -0.0720
BC boron monocarbide B3LYP/6-31G* 1 2 1.4206 1.4922 -0.0716
NeH neon hydrogen B3LYP/6-311G* 1 2 2.9848 3.0564 -0.0716
HCCN cyanomethylene B3LYP/6-311G* 1 2 1.3005 1.3721 -0.0716
CH3OH- Methyl alcohol anion B3LYP/6-31G* 2 6 1.8013 1.8726 -0.0713
HCCN cyanomethylene B3LYP/6-31+G** 1 2 1.3065 1.3774 -0.0709
BC boron monocarbide B3LYP/cc-pVDZ 1 2 1.4276 1.4971 -0.0695
BC boron monocarbide B3LYP/cc-pVTZ 1 2 1.4146 1.4838 -0.0692
HCCN cyanomethylene B3LYP/6-31G** 1 2 1.3069 1.3759 -0.0690
H2OH2O water dimer B3LYP/6-311G* 1 3 1.8745 1.9435 -0.0690
H2OH2O water dimer B3LYP/6-311G* 1 3 1.8747 1.9435 -0.0688
BC boron monocarbide B3LYP/aug-cc-pVTZ 1 2 1.4143 1.4830 -0.0687
HCCN cyanomethylene B3LYP/6-31G* 1 2 1.3077 1.3761 -0.0684
Be2- Beryllium dimer anion B3LYP/aug-cc-pVTZ 1 2 2.2260 2.2938 -0.0678
BH2- boron dihydride anion B3LYP/6-31G* 1 2 1.2224 1.2902 -0.0678
BH2- boron dihydride anion B3LYP/6-31G* 1 3 1.2224 1.2902 -0.0678
BC boron monocarbide B3LYP/aug-cc-pVDZ 1 2 1.4267 1.4942 -0.0676
C2H4O4 Formic acid dimer B3LYP/3-21G 5 10 1.0055 1.0728 -0.0673
C2H4O4 Formic acid dimer B3LYP/3-21G 6 9 1.0055 1.0728 -0.0673
BeCl- beryllium monochloride anion B3LYP/aug-cc-pVTZ 1 2 1.9290 1.9961 -0.0671
B2 Boron diatomic B3LYP/aug-cc-pVTZ 1 2 1.5158 1.5819 -0.0661
B2 Boron diatomic B3LYP/aug-cc-pVTZ 1 2 1.5159 1.5819 -0.0660
H2OH2O water dimer B3LYP/cc-pVTZ 1 3 1.9460 2.0110 -0.0651
H2OH2O water dimer B3LYP/cc-pVTZ 1 3 1.9463 2.0110 -0.0647
BN boron nitride B3LYP/3-21G 1 2 1.2881 1.3515 -0.0635
BN boron nitride B3LYP/3-21G 1 2 1.2881 1.3515 -0.0635
C2 Carbon diatomic B3LYP/3-21G 1 2 1.2590 1.3220 -0.0630
C2 Carbon diatomic B3LYP/3-21G 1 2 1.2590 1.3220 -0.0630
C2H5SC2H5 Diethyl sulfide B3LYP/aug-cc-pVTZ 1 3 1.7639 1.8264 -0.0625
C2H5SC2H5 Diethyl sulfide B3LYP/aug-cc-pVTZ 1 2 1.7639 1.8264 -0.0625
C8H14 Bicyclo[2.2.2]octane B3LYP/6-31G* 7 20 1.0974 1.1595 -0.0621
C8H14 Bicyclo[2.2.2]octane B3LYP/6-31G* 4 14 1.0974 1.1595 -0.0621
C8H14 Bicyclo[2.2.2]octane B3LYP/6-31G* 3 12 1.0974 1.1595 -0.0621
C8H14 Bicyclo[2.2.2]octane B3LYP/6-31G* 6 18 1.0974 1.1595 -0.0621
C8H14 Bicyclo[2.2.2]octane B3LYP/6-31G* 5 16 1.0974 1.1595 -0.0621
C8H14 Bicyclo[2.2.2]octane B3LYP/6-31G* 8 22 1.0974 1.1595 -0.0621
NaCN Sodium Cyanide B3LYP/3-21G 2 3 2.1189 2.1810 -0.0621
CH4+ Methane cation B3LYP/aug-cc-pVTZ 1 4 1.1199 1.1820 -0.0621
CH4+ Methane cation B3LYP/aug-cc-pVTZ 1 5 1.1199 1.1820 -0.0621
H2Ar H2 Ar dimer B3LYP/TZVP 1 2 4.2607 4.3228 -0.0620
NaLi lithium sodium B3LYP/aug-cc-pVTZ 1 2 2.8814 2.9430 -0.0616
BF3+ boron trifluoride cation B3LYP/6-31G* 1 2 1.2586 1.3188 -0.0602
C3H8S2 1,3-Propanedithiol B3LYP/aug-cc-pVTZ 1 4 1.0314 1.0916 -0.0602
C3H8S2 1,3-Propanedithiol B3LYP/aug-cc-pVTZ 1 5 1.0314 1.0916 -0.0602
HCN- Hydrogen cyanide anion B3LYP/aug-cc-pVTZ 1 3 1.1470 1.2070 -0.0599
NeH neon hydrogen B3LYP/TZVP 1 2 3.4406 3.5000 -0.0594
CH3CF3 Ethane, 1,1,1-trifluoro- B3LYP/aug-cc-pVTZ 1 3 1.0287 1.0875 -0.0588
CH3CF3 Ethane, 1,1,1-trifluoro- B3LYP/aug-cc-pVTZ 1 4 1.0287 1.0875 -0.0588
CH3CF3 Ethane, 1,1,1-trifluoro- B3LYP/aug-cc-pVTZ 1 5 1.0287 1.0875 -0.0588
BH2- boron dihydride anion B3LYP/cc-pVDZ 1 2 1.2283 1.2867 -0.0584
BH2- boron dihydride anion B3LYP/cc-pVDZ 1 3 1.2283 1.2867 -0.0584
CHBr bromomethylene B3LYP/6-31G* 1 2 1.8306 1.8889 -0.0583
C2H4O4 Formic acid dimer B3LYP/6-31+G** 6 9 1.0054 1.0627 -0.0573
C2H4O4 Formic acid dimer B3LYP/6-31+G** 5 10 1.0054 1.0627 -0.0573
BF3+ boron trifluoride cation B3LYP/aug-cc-pVTZ 1 2 1.2534 1.3105 -0.0571
NaLi+ lithium sodium cation B3LYP/aug-cc-pVTZ 1 2 3.3416 3.3984 -0.0568
C2H6+ ethane cation B3LYP/aug-cc-pVTZ 1 4 1.0830 1.1390 -0.0559
C2H6+ ethane cation B3LYP/aug-cc-pVTZ 2 8 1.0830 1.1390 -0.0559
BN boron nitride B3LYP/aug-cc-pVDZ 1 2 1.2700 1.3259 -0.0559
BN boron nitride B3LYP/aug-cc-pVDZ 1 2 1.2700 1.3259 -0.0559
C2H+ Ethynyl cation B3LYP/aug-cc-pVTZ 1 2 1.1928 1.2485 -0.0557
BN boron nitride B3LYP/cc-pVTZ 1 2 1.2638 1.3194 -0.0557
BN boron nitride B3LYP/cc-pVTZ 1 2 1.2638 1.3194 -0.0557
CH4+ Methane cation B3LYP/6-31G* 1 3 1.0881 1.1437 -0.0557
CH4+ Methane cation B3LYP/6-31G* 1 2 1.0881 1.1437 -0.0557
C3H3N3 1,3,5-Triazine B3LYP/aug-cc-pVTZ 1 7 1.0293 1.0849 -0.0556
C3H3N3 1,3,5-Triazine B3LYP/aug-cc-pVTZ 3 9 1.0293 1.0849 -0.0556
C3H3N3 1,3,5-Triazine B3LYP/aug-cc-pVTZ 2 8 1.0293 1.0849 -0.0556
SiC silicon monocarbide B3LYP/aug-cc-pVTZ 1 2 1.6464 1.7018 -0.0555
SiC silicon monocarbide B3LYP/aug-cc-pVTZ 1 2 1.6464 1.7018 -0.0555
Na2+ sodium dimer cation B3LYP/aug-cc-pVTZ 1 2 3.5993 3.6546 -0.0553
Na2+ sodium dimer cation B3LYP/aug-cc-pVTZ 1 2 3.5993 3.6546 -0.0553
Na2+ sodium dimer cation B3LYP/aug-cc-pVTZ 1 2 3.5994 3.6546 -0.0552
Na2+ sodium dimer cation B3LYP/aug-cc-pVTZ 1 2 3.5994 3.6546 -0.0552
BN boron nitride B3LYP/6-311G* 1 2 1.2637 1.3189 -0.0552
BN boron nitride B3LYP/6-311G* 1 2 1.2637 1.3189 -0.0552
BN boron nitride B3LYP/TZVP 1 2 1.2648 1.3197 -0.0549
BN boron nitride B3LYP/TZVP 1 2 1.2648 1.3197 -0.0549
C2H6+ ethane cation B3LYP/6-31G* 1 4 1.0880 1.1428 -0.0548
C2H6+ ethane cation B3LYP/6-31G* 2 8 1.0880 1.1428 -0.0548
C2 Carbon diatomic B3LYP/6-31G** 1 2 1.2560 1.3107 -0.0547
C2 Carbon diatomic B3LYP/6-31G** 1 2 1.2560 1.3107 -0.0547
C2 Carbon diatomic B3LYP/6-31G* 1 2 1.2560 1.3107 -0.0547
C2 Carbon diatomic B3LYP/6-31G* 1 2 1.2560 1.3107 -0.0547
C2 Carbon diatomic B3LYP/6-31G* 1 2 1.2560 1.3107 -0.0547
C2 Carbon diatomic B3LYP/6-31G* 1 2 1.2560 1.3107 -0.0547
C2H6+ ethane cation B3LYP/aug-cc-pVTZ 1 5 1.0843 1.1390 -0.0547
C2H6+ ethane cation B3LYP/aug-cc-pVTZ 2 7 1.0843 1.1390 -0.0547
C2H6+ ethane cation B3LYP/aug-cc-pVTZ 1 4 1.0843 1.1390 -0.0547
C2H6+ ethane cation B3LYP/aug-cc-pVTZ 2 8 1.0843 1.1390 -0.0547
C2H6+ ethane cation B3LYP/6-31G* 1 3 1.0891 1.1437 -0.0546
C2H6+ ethane cation B3LYP/6-31G* 2 6 1.0891 1.1437 -0.0546
C2H+ Ethynyl cation B3LYP/6-31G* 1 2 1.2036 1.2581 -0.0545
C2 Carbon diatomic B3LYP/cc-pVDZ 1 2 1.2616 1.3161 -0.0545
C2 Carbon diatomic B3LYP/cc-pVDZ 1 2 1.2616 1.3161 -0.0545
BN boron nitride B3LYP/6-31G** 1 2 1.2708 1.3252 -0.0545
BN boron nitride B3LYP/6-31G** 1 2 1.2708 1.3252 -0.0545
BN boron nitride B3LYP/cc-pVDZ 1 2 1.2724 1.3268 -0.0544
BN boron nitride B3LYP/cc-pVDZ 1 2 1.2724 1.3268 -0.0544
C2 Carbon diatomic B3LYP/6-311G* 1 2 1.2512 1.3057 -0.0544
C2 Carbon diatomic B3LYP/6-311G* 1 2 1.2512 1.3057 -0.0544
C2 Carbon diatomic B3LYP/cc-pVTZ 1 2 1.2472 1.3017 -0.0544
C2 Carbon diatomic B3LYP/cc-pVTZ 1 2 1.2472 1.3017 -0.0544
C2 Carbon diatomic B3LYP/aug-cc-pVTZ 1 2 1.2471 1.3014 -0.0544
C2 Carbon diatomic B3LYP/aug-cc-pVTZ 1 2 1.2471 1.3014 -0.0544
BN boron nitride B3LYP/6-31G* 1 2 1.2708 1.3251 -0.0543
BN boron nitride B3LYP/6-31G* 1 2 1.2708 1.3251 -0.0543
C2H6+ ethane cation B3LYP/6-31G* 1 3 1.0895 1.1437 -0.0543
C2H6+ ethane cation B3LYP/6-31G* 2 6 1.0895 1.1437 -0.0543
C2H6+ ethane cation B3LYP/6-31G* 1 5 1.0895 1.1437 -0.0542
C2H6+ ethane cation B3LYP/6-31G* 2 7 1.0895 1.1437 -0.0542
C2 Carbon diatomic B3LYP/aug-cc-pVDZ 1 2 1.2617 1.3158 -0.0541
C2 Carbon diatomic B3LYP/aug-cc-pVDZ 1 2 1.2617 1.3158 -0.0541
C2 Carbon diatomic B3LYP/aug-cc-pVTZ 1 2 1.2471 1.3011 -0.0540
C2 Carbon diatomic B3LYP/aug-cc-pVTZ 1 2 1.2471 1.3011 -0.0540
NH3NH3 Ammonia Dimer B3LYP/TZVP 1 3 2.2365 2.2903 -0.0538
BN boron nitride B3LYP/6-31+G** 1 2 1.2715 1.3252 -0.0537
BN boron nitride B3LYP/6-31+G** 1 2 1.2715 1.3252 -0.0537
C2 Carbon diatomic B3LYP/6-31+G** 1 2 1.2575 1.3111 -0.0536
C2 Carbon diatomic B3LYP/6-31+G** 1 2 1.2575 1.3111 -0.0536
C2 Carbon diatomic B3LYP/TZVP 1 2 1.2477 1.3011 -0.0534
C2H6+ ethane cation B3LYP/6-31G* 2 8 1.0895 1.1428 -0.0533
C2H6+ ethane cation B3LYP/6-31G* 1 4 1.0895 1.1428 -0.0533
C2H6+ ethane cation B3LYP/6-31G* 1 5 1.0895 1.1428 -0.0533
C2H6+ ethane cation B3LYP/6-31G* 2 7 1.0895 1.1428 -0.0533
BN boron nitride B3LYP/aug-cc-pVTZ 1 2 1.2637 1.3165 -0.0528
BN boron nitride B3LYP/aug-cc-pVTZ 1 2 1.2637 1.3165 -0.0528
BC- boron monocarbide anion B3LYP/6-31G* 1 2 1.3807 1.4323 -0.0515
C8H14 Bicyclo[2.2.2]octane B3LYP/6-31G* 3 12 1.0974 1.1486 -0.0512
C8H14 Bicyclo[2.2.2]octane B3LYP/6-31G* 6 18 1.0974 1.1486 -0.0512
C8H14 Bicyclo[2.2.2]octane B3LYP/6-31G* 5 16 1.0974 1.1486 -0.0512
C8H14 Bicyclo[2.2.2]octane B3LYP/6-31G* 8 22 1.0974 1.1486 -0.0512
C8H14 Bicyclo[2.2.2]octane B3LYP/6-31G* 7 20 1.0974 1.1486 -0.0512
C8H14 Bicyclo[2.2.2]octane B3LYP/6-31G* 4 14 1.0974 1.1486 -0.0512
BH Boron monohydride B3LYP/3-21G 1 2 1.1993 1.2500 -0.0507
BH Boron monohydride B3LYP/6-31G** 1 2 1.1942 1.2447 -0.0505
C3H8S2 1,3-Propanedithiol B3LYP/aug-cc-pVTZ 2 10 1.0385 1.0890 -0.0505
C3H8S2 1,3-Propanedithiol B3LYP/aug-cc-pVTZ 2 11 1.0385 1.0890 -0.0505
C3H8S2 1,3-Propanedithiol B3LYP/aug-cc-pVTZ 3 12 1.0385 1.0890 -0.0505
C3H8S2 1,3-Propanedithiol B3LYP/aug-cc-pVTZ 3 13 1.0385 1.0890 -0.0505
NaCN Sodium Cyanide B3LYP/aug-cc-pVTZ 1 3 2.3887 2.4391 -0.0503
CH2 Methylene B3LYP/6-31G* 1 3 1.0692 1.1194 -0.0503
CH2 Methylene B3LYP/6-31G* 1 3 1.0692 1.1194 -0.0503
CH2 Methylene B3LYP/6-31G* 1 2 1.0692 1.1194 -0.0503
CH2 Methylene B3LYP/6-31G* 1 2 1.0692 1.1194 -0.0503
ClS2 Sulfur chloride B3LYP/aug-cc-pVTZ 1 2 2.1280 2.0780 0.0501
CH2 Methylene B3LYP/6-31G** 1 2 1.1191 1.0688 0.0502
CH2 Methylene B3LYP/6-31G** 1 2 1.1191 1.0688 0.0502
CH2 Methylene B3LYP/6-31G** 1 3 1.1191 1.0688 0.0502
CH2 Methylene B3LYP/6-31G** 1 3 1.1191 1.0688 0.0502
CH2 Methylene B3LYP/6-31G* 1 3 1.1194 1.0692 0.0503
CH2 Methylene B3LYP/6-31G* 1 3 1.1194 1.0692 0.0503
CH2 Methylene B3LYP/6-31G* 1 2 1.1194 1.0692 0.0503
CH2 Methylene B3LYP/6-31G* 1 2 1.1194 1.0692 0.0503
BH Boron monohydride B3LYP/6-31G** 1 2 1.2447 1.1942 0.0505
BH Boron monohydride B3LYP/6-31G** 1 2 1.2447 1.1942 0.0505
BH Boron monohydride B3LYP/3-21G 1 2 1.2500 1.1993 0.0507
BH Boron monohydride B3LYP/3-21G 1 2 1.2500 1.1993 0.0507
HClO4 perchloric acid B3LYP/aug-cc-pVTZ 1 3 1.6870 1.6359 0.0511
BF3+ boron trifluoride cation B3LYP/aug-cc-pVTZ 1 3 1.3616 1.3105 0.0511
BF3+ boron trifluoride cation B3LYP/aug-cc-pVTZ 1 4 1.3616 1.3105 0.0511
NeH neon hydrogen B3LYP/aug-cc-pVTZ 1 2 3.5512 3.5000 0.0512
C8H14 Bicyclo[2.2.2]octane B3LYP/6-31G* 7 20 1.1486 1.0973 0.0513
C8H14 Bicyclo[2.2.2]octane B3LYP/6-31G* 4 14 1.1486 1.0973 0.0513
C8H14 Bicyclo[2.2.2]octane B3LYP/6-31G* 5 16 1.1486 1.0973 0.0513
C8H14 Bicyclo[2.2.2]octane B3LYP/6-31G* 8 22 1.1486 1.0973 0.0513
C8H14 Bicyclo[2.2.2]octane B3LYP/6-31G* 6 18 1.1486 1.0973 0.0513
C8H14 Bicyclo[2.2.2]octane B3LYP/6-31G* 3 12 1.1486 1.0973 0.0513
C8H14 Bicyclo[2.2.2]octane B3LYP/6-31+G** 3 12 1.1484 1.0970 0.0514
C8H14 Bicyclo[2.2.2]octane B3LYP/6-31+G** 6 18 1.1484 1.0970 0.0514
C8H14 Bicyclo[2.2.2]octane B3LYP/6-31+G** 7 20 1.1484 1.0970 0.0514
C8H14 Bicyclo[2.2.2]octane B3LYP/6-31+G** 4 14 1.1484 1.0970 0.0514
C8H14 Bicyclo[2.2.2]octane B3LYP/6-31+G** 5 16 1.1484 1.0970 0.0514
C8H14 Bicyclo[2.2.2]octane B3LYP/6-31+G** 8 22 1.1484 1.0970 0.0514
BC- boron monocarbide anion B3LYP/6-31G* 1 2 1.4323 1.3808 0.0515
BH- boron monohydride anion B3LYP/aug-cc-pVTZ 1 2 1.2498 1.1981 0.0517
C8H14 Bicyclo[2.2.2]octane B3LYP/6-31G** 3 12 1.1483 1.0964 0.0518
C8H14 Bicyclo[2.2.2]octane B3LYP/6-31G** 6 18 1.1483 1.0964 0.0518
C8H14 Bicyclo[2.2.2]octane B3LYP/6-31G** 5 16 1.1483 1.0964 0.0518
C8H14 Bicyclo[2.2.2]octane B3LYP/6-31G** 8 22 1.1483 1.0964 0.0518
C8H14 Bicyclo[2.2.2]octane B3LYP/6-31G** 7 20 1.1483 1.0964 0.0518
C8H14 Bicyclo[2.2.2]octane B3LYP/6-31G** 4 14 1.1483 1.0964 0.0518
C8H14 Bicyclo[2.2.2]octane B3LYP/3-21G 3 12 1.1493 1.0966 0.0527
C8H14 Bicyclo[2.2.2]octane B3LYP/3-21G 6 18 1.1493 1.0966 0.0527
C8H14 Bicyclo[2.2.2]octane B3LYP/3-21G 5 16 1.1493 1.0966 0.0527
C8H14 Bicyclo[2.2.2]octane B3LYP/3-21G 8 22 1.1493 1.0966 0.0527
C8H14 Bicyclo[2.2.2]octane B3LYP/3-21G 4 14 1.1493 1.0966 0.0527
C8H14 Bicyclo[2.2.2]octane B3LYP/3-21G 7 20 1.1493 1.0966 0.0527
F2- flourine diatomic anion B3LYP/aug-cc-pVTZ 1 2 2.0055 1.9526 0.0529
F2- flourine diatomic anion B3LYP/aug-cc-pVTZ 1 2 2.0055 1.9526 0.0529
F2- flourine diatomic anion B3LYP/aug-cc-pVTZ 1 2 2.0055 1.9526 0.0529
F2- flourine diatomic anion B3LYP/aug-cc-pVTZ 1 2 2.0055 1.9526 0.0529
C8H14 Bicyclo[2.2.2]octane B3LYP/6-311G* 8 22 1.1482 1.0950 0.0532
C8H14 Bicyclo[2.2.2]octane B3LYP/6-311G* 5 16 1.1482 1.0950 0.0532
C8H14 Bicyclo[2.2.2]octane B3LYP/6-311G* 4 14 1.1482 1.0950 0.0532
C8H14 Bicyclo[2.2.2]octane B3LYP/6-311G* 7 20 1.1482 1.0950 0.0532
C8H14 Bicyclo[2.2.2]octane B3LYP/6-311G* 3 12 1.1482 1.0950 0.0532
C8H14 Bicyclo[2.2.2]octane B3LYP/6-311G* 6 18 1.1482 1.0950 0.0532
C2H6+ ethane cation B3LYP/6-31G* 1 4 1.1428 1.0895 0.0533
C2H6+ ethane cation B3LYP/6-31G* 1 5 1.1428 1.0895 0.0533
C2H6+ ethane cation B3LYP/6-31G* 2 7 1.1428 1.0895 0.0533
C2H6+ ethane cation B3LYP/6-31G* 2 8 1.1428 1.0895 0.0533
C2 Carbon diatomic B3LYP/6-31+G** 1 2 1.3111 1.2575 0.0536
C2 Carbon diatomic B3LYP/6-31+G** 1 2 1.3111 1.2575 0.0536
BN boron nitride B3LYP/6-31+G** 1 2 1.3251 1.2715 0.0536
BN boron nitride B3LYP/6-31+G** 1 2 1.3251 1.2715 0.0536
C2 Carbon diatomic B3LYP/aug-cc-pVDZ 1 2 1.3158 1.2617 0.0541
C2 Carbon diatomic B3LYP/aug-cc-pVDZ 1 2 1.3158 1.2617 0.0541
B2 Boron diatomic B3LYP/aug-cc-pVTZ 1 2 1.6361 1.5819 0.0542
C2H6+ ethane cation B3LYP/6-31G* 1 3 1.1437 1.0895 0.0542
C2H6+ ethane cation B3LYP/6-31G* 2 6 1.1437 1.0895 0.0542
C2H6+ ethane cation B3LYP/6-31G* 1 5 1.1437 1.0895 0.0542
C2H6+ ethane cation B3LYP/6-31G* 2 7 1.1437 1.0895 0.0542
C2 Carbon diatomic B3LYP/6-311G* 1 2 1.3057 1.2514 0.0543
C2 Carbon diatomic B3LYP/6-311G* 1 2 1.3057 1.2514 0.0543
BN boron nitride B3LYP/cc-pVDZ 1 2 1.3267 1.2724 0.0543
BN boron nitride B3LYP/cc-pVDZ 1 2 1.3267 1.2724 0.0543
BN boron nitride B3LYP/6-31G** 1 2 1.3251 1.2708 0.0543
BN boron nitride B3LYP/6-31G** 1 2 1.3251 1.2708 0.0543
BN boron nitride B3LYP/6-31G* 1 2 1.3251 1.2708 0.0543
BN boron nitride B3LYP/6-31G* 1 2 1.3251 1.2708 0.0543
BN boron nitride B3LYP/6-31G* 1 2 1.3251 1.2708 0.0543
BN boron nitride B3LYP/6-31G* 1 2 1.3251 1.2708 0.0543
C2 Carbon diatomic B3LYP/cc-pVTZ 1 2 1.3017 1.2472 0.0544
C2 Carbon diatomic B3LYP/cc-pVTZ 1 2 1.3017 1.2472 0.0544
C2H+ Ethynyl cation B3LYP/6-31G** 1 2 1.2584 1.2040 0.0545
C2H+ Ethynyl cation B3LYP/6-31+G** 1 2 1.2587 1.2042 0.0545
C2 Carbon diatomic B3LYP/aug-cc-pVTZ 1 2 1.3014 1.2469 0.0545
C2 Carbon diatomic B3LYP/aug-cc-pVTZ 1 2 1.3014 1.2469 0.0545
B2 Boron diatomic B3LYP/aug-cc-pVTZ 1 2 1.6364 1.5819 0.0545
C2 Carbon diatomic B3LYP/cc-pVDZ 1 2 1.3161 1.2616 0.0545
C2 Carbon diatomic B3LYP/cc-pVDZ 1 2 1.3161 1.2616 0.0545
C2H+ Ethynyl cation B3LYP/6-31G* 1 2 1.2581 1.2036 0.0545
C2H+ Ethynyl cation B3LYP/cc-pVDZ 1 2 1.2626 1.2081 0.0545
C2H6+ ethane cation B3LYP/6-31G* 1 3 1.1437 1.0891 0.0546
C2H6+ ethane cation B3LYP/6-31G* 2 6 1.1437 1.0891 0.0546
BH- boron monohydride anion B3LYP/aug-cc-pVDZ 1 2 1.2658 1.2111 0.0547
C2 Carbon diatomic B3LYP/6-31G* 1 2 1.3107 1.2560 0.0547
C2 Carbon diatomic B3LYP/6-31G* 1 2 1.3107 1.2560 0.0547
C2 Carbon diatomic B3LYP/6-31G* 1 2 1.3107 1.2560 0.0547
C2 Carbon diatomic B3LYP/6-31G* 1 2 1.3107 1.2560 0.0547
C2 Carbon diatomic B3LYP/6-31G** 1 2 1.3107 1.2560 0.0547
C2 Carbon diatomic B3LYP/6-31G** 1 2 1.3107 1.2560 0.0547
C2H6+ ethane cation B3LYP/6-31G* 1 4 1.1428 1.0880 0.0548
C2H6+ ethane cation B3LYP/6-31G* 2 8 1.1428 1.0880 0.0548
BN boron nitride B3LYP/TZVP 1 2 1.3197 1.2648 0.0550
BN boron nitride B3LYP/6-311G* 1 2 1.3188 1.2637 0.0551
BN boron nitride B3LYP/6-311G* 1 2 1.3188 1.2637 0.0551
C2H+ Ethynyl cation B3LYP/6-31G(2df,p) 1 2 1.2543 1.1991 0.0552
CF3CN Acetonitrile, trifluoro- B3LYP/aug-cc-pVTZ 2 3 1.2004 1.1451 0.0553
C8H14 Bicyclo[2.2.2]octane B3LYP/aug-cc-pVTZ 6 18 1.1475 1.0919 0.0555
C8H14 Bicyclo[2.2.2]octane B3LYP/aug-cc-pVTZ 3 12 1.1475 1.0919 0.0555
C8H14 Bicyclo[2.2.2]octane B3LYP/aug-cc-pVTZ 5 16 1.1475 1.0919 0.0555
C8H14 Bicyclo[2.2.2]octane B3LYP/aug-cc-pVTZ 8 22 1.1475 1.0919 0.0555
C8H14 Bicyclo[2.2.2]octane B3LYP/aug-cc-pVTZ 4 14 1.1475 1.0919 0.0555
C8H14 Bicyclo[2.2.2]octane B3LYP/aug-cc-pVTZ 7 20 1.1475 1.0919 0.0555
BN boron nitride B3LYP/cc-pVTZ 1 2 1.3193 1.2638 0.0556
BN boron nitride B3LYP/cc-pVTZ 1 2 1.3193 1.2638 0.0556
C8H14 Bicyclo[2.2.2]octane B3LYP/cc-pVTZ 4 14 1.1475 1.0919 0.0556
C8H14 Bicyclo[2.2.2]octane B3LYP/cc-pVTZ 7 20 1.1475 1.0919 0.0556
C8H14 Bicyclo[2.2.2]octane B3LYP/cc-pVTZ 5 16 1.1475 1.0919 0.0556
C8H14 Bicyclo[2.2.2]octane B3LYP/cc-pVTZ 8 22 1.1475 1.0919 0.0556
C8H14 Bicyclo[2.2.2]octane B3LYP/cc-pVTZ 3 12 1.1475 1.0919 0.0556
C8H14 Bicyclo[2.2.2]octane B3LYP/cc-pVTZ 6 18 1.1475 1.0919 0.0556
CH4+ Methane cation B3LYP/6-31G* 1 2 1.1437 1.0881 0.0556
CH4+ Methane cation B3LYP/6-31G* 1 3 1.1437 1.0881 0.0556
BN boron nitride B3LYP/aug-cc-pVDZ 1 2 1.3257 1.2700 0.0557
BN boron nitride B3LYP/aug-cc-pVDZ 1 2 1.3257 1.2700 0.0557
C2H+ Ethynyl cation B3LYP/6-311G** 1 2 1.2524 1.1966 0.0558
C2H+ Ethynyl cation B3LYP/cc-pVTZ 1 2 1.2492 1.1932 0.0560
C2H+ Ethynyl cation B3LYP/6-311G* 1 2 1.2528 1.1968 0.0560
C2H6+ ethane cation B3LYP/aug-cc-pVTZ 1 3 1.1403 1.0835 0.0568
C2H6+ ethane cation B3LYP/aug-cc-pVTZ 2 6 1.1403 1.0835 0.0568
ClFO3 Perchloryl fluoride B3LYP/aug-cc-pVTZ 1 2 1.6750 1.6182 0.0568
C3H6O3 1,3,5-Trioxane B3LYP/aug-cc-pVTZ 2 4 1.4627 1.4055 0.0572
C3H6O3 1,3,5-Trioxane B3LYP/aug-cc-pVTZ 3 5 1.4627 1.4055 0.0572
C3H6O3 1,3,5-Trioxane B3LYP/aug-cc-pVTZ 1 5 1.4627 1.4055 0.0572
C3H6O3 1,3,5-Trioxane B3LYP/aug-cc-pVTZ 1 4 1.4627 1.4055 0.0572
C3H6O3 1,3,5-Trioxane B3LYP/aug-cc-pVTZ 2 6 1.4627 1.4055 0.0572
C3H6O3 1,3,5-Trioxane B3LYP/aug-cc-pVTZ 3 6 1.4627 1.4055 0.0572
C2H+ Ethynyl cation B3LYP/aug-cc-pVTZ 1 2 1.2488 1.1914 0.0574
C8H14 Bicyclo[2.2.2]octane B3LYP/cc-pVDZ 8 22 1.1605 1.1029 0.0576
C8H14 Bicyclo[2.2.2]octane B3LYP/cc-pVDZ 5 16 1.1605 1.1029 0.0576
C8H14 Bicyclo[2.2.2]octane B3LYP/cc-pVDZ 4 14 1.1605 1.1029 0.0576
C8H14 Bicyclo[2.2.2]octane B3LYP/cc-pVDZ 7 20 1.1605 1.1029 0.0576
C8H14 Bicyclo[2.2.2]octane B3LYP/cc-pVDZ 6 18 1.1605 1.1029 0.0576
C8H14 Bicyclo[2.2.2]octane B3LYP/cc-pVDZ 3 12 1.1605 1.1029 0.0576
C4H10O Ethoxy ethane B3LYP/aug-cc-pVTZ 1 2 1.4693 1.4118 0.0576
C4H10O Ethoxy ethane B3LYP/aug-cc-pVTZ 1 3 1.4693 1.4118 0.0576
CH4+ Methane cation B3LYP/aug-cc-pVTZ 1 2 1.1404 1.0828 0.0576
CH4+ Methane cation B3LYP/aug-cc-pVTZ 1 3 1.1404 1.0828 0.0576
NaO sodium monoxide B3LYP/aug-cc-pVTZ 1 2 2.0709 2.0132 0.0577
NaO sodium monoxide B3LYP/aug-cc-pVTZ 1 2 2.0709 2.0132 0.0577
CHBr bromomethylene B3LYP/6-31G* 1 2 1.8883 1.8304 0.0579
BN boron nitride B3LYP/aug-cc-pVTZ 1 2 1.3194 1.2610 0.0583
BN boron nitride B3LYP/aug-cc-pVTZ 1 2 1.3194 1.2610 0.0583
BH2- boron dihydride anion B3LYP/cc-pVDZ 1 3 1.2866 1.2282 0.0584
BH2- boron dihydride anion B3LYP/cc-pVDZ 1 2 1.2866 1.2282 0.0584
CH4+ Methane cation B3LYP/6-31G* 1 4 1.1826 1.1241 0.0584
CH4+ Methane cation B3LYP/6-31G* 1 5 1.1826 1.1241 0.0584
C2H+ Ethynyl cation B3LYP/6-31G 1 2 1.2685 1.2100 0.0585
BF3- Borane, trifluoro- anion B3LYP/aug-cc-pVTZ 1 3 1.4016 1.3429 0.0587
BF3- Borane, trifluoro- anion B3LYP/aug-cc-pVTZ 1 4 1.4016 1.3429 0.0587
BF3- Borane, trifluoro- anion B3LYP/aug-cc-pVTZ 1 2 1.4016 1.3429 0.0587
H2Ar H2 Ar dimer B3LYP/6-31G** 1 2 3.5432 3.4844 0.0588
BF3+ boron trifluoride cation B3LYP/TZVP 1 2 1.3150 1.2560 0.0589
CH2 Methylene B3LYP/3-21G 1 2 1.1284 1.0693 0.0592
CH2 Methylene B3LYP/3-21G 1 2 1.1284 1.0693 0.0592
CH2 Methylene B3LYP/3-21G 1 3 1.1284 1.0693 0.0592
CH2 Methylene B3LYP/3-21G 1 3 1.1284 1.0693 0.0592
C2O4-- oxalate anion B3LYP/aug-cc-pVTZ 2 5 1.3226 1.2633 0.0593
C2O4-- oxalate anion B3LYP/aug-cc-pVTZ 2 6 1.3226 1.2633 0.0593
C2O4-- oxalate anion B3LYP/aug-cc-pVTZ 1 4 1.3226 1.2633 0.0593
C2O4-- oxalate anion B3LYP/aug-cc-pVTZ 1 3 1.3226 1.2633 0.0593
Li3 Lithium trimer B3LYP/aug-cc-pVTZ 1 2 2.8116 2.7518 0.0598
Li3 Lithium trimer B3LYP/aug-cc-pVTZ 1 3 2.8116 2.7518 0.0598
C2H+ Ethynyl cation B3LYP/3-21G* 1 2 1.2612 1.2013 0.0599
C2H+ Ethynyl cation B3LYP/3-21G 1 2 1.2612 1.2013 0.0599
BF3+ boron trifluoride cation B3LYP/6-31G* 1 2 1.3188 1.2585 0.0603
BF3+ boron trifluoride cation B3LYP/cc-pVTZ 1 2 1.3137 1.2529 0.0607
BF3+ boron trifluoride cation B3LYP/aug-cc-pVTZ 1 2 1.3142 1.2534 0.0609
C8H16 cyclooctane B3LYP/3-21G 3 11 2.8253 2.7639 0.0614
BF3+ boron trifluoride cation B3LYP/cc-pVDZ 1 2 1.3242 1.2627 0.0615
C8H14 Bicyclo[2.2.2]octane B3LYP/6-31G* 4 14 1.1595 1.0973 0.0622
C8H14 Bicyclo[2.2.2]octane B3LYP/6-31G* 7 20 1.1595 1.0973 0.0622
C8H14 Bicyclo[2.2.2]octane B3LYP/6-31G* 3 12 1.1595 1.0973 0.0622
C8H14 Bicyclo[2.2.2]octane B3LYP/6-31G* 6 18 1.1595 1.0973 0.0622
C8H14 Bicyclo[2.2.2]octane B3LYP/6-31G* 5 16 1.1595 1.0973 0.0622
C8H14 Bicyclo[2.2.2]octane B3LYP/6-31G* 8 22 1.1595 1.0973 0.0622
H2Ar H2 Ar dimer B3LYP/6-31G* 1 2 3.5481 3.4859 0.0622
C8H14 Bicyclo[2.2.2]octane B3LYP/6-31+G** 6 18 1.1592 1.0970 0.0622
C8H14 Bicyclo[2.2.2]octane B3LYP/6-31+G** 3 12 1.1592 1.0970 0.0622
C8H14 Bicyclo[2.2.2]octane B3LYP/6-31+G** 4 14 1.1592 1.0970 0.0622
C8H14 Bicyclo[2.2.2]octane B3LYP/6-31+G** 7 20 1.1592 1.0970 0.0622
C8H14 Bicyclo[2.2.2]octane B3LYP/6-31+G** 8 22 1.1592 1.0970 0.0622
C8H14 Bicyclo[2.2.2]octane B3LYP/6-31+G** 5 16 1.1592 1.0970 0.0622
C8H14 Bicyclo[2.2.2]octane B3LYP/6-31G** 6 18 1.1590 1.0964 0.0626
C8H14 Bicyclo[2.2.2]octane B3LYP/6-31G** 3 12 1.1590 1.0964 0.0626
C8H14 Bicyclo[2.2.2]octane B3LYP/6-31G** 5 16 1.1590 1.0964 0.0626
C8H14 Bicyclo[2.2.2]octane B3LYP/6-31G** 8 22 1.1590 1.0964 0.0626
C8H14 Bicyclo[2.2.2]octane B3LYP/6-31G** 7 20 1.1590 1.0964 0.0626
C8H14 Bicyclo[2.2.2]octane B3LYP/6-31G** 4 14 1.1590 1.0964 0.0626
C2 Carbon diatomic B3LYP/3-21G 1 2 1.3220 1.2589 0.0631
C2 Carbon diatomic B3LYP/3-21G 1 2 1.3220 1.2589 0.0631
BF3+ boron trifluoride cation B3LYP/aug-cc-pVDZ 1 2 1.3271 1.2638 0.0633
C8H14 Bicyclo[2.2.2]octane B3LYP/3-21G 7 20 1.1600 1.0966 0.0634
C8H14 Bicyclo[2.2.2]octane B3LYP/3-21G 4 14 1.1600 1.0966 0.0634
C8H14 Bicyclo[2.2.2]octane B3LYP/3-21G 6 18 1.1600 1.0966 0.0634
C8H14 Bicyclo[2.2.2]octane B3LYP/3-21G 3 12 1.1600 1.0966 0.0634
C8H14 Bicyclo[2.2.2]octane B3LYP/3-21G 5 16 1.1600 1.0966 0.0634
C8H14 Bicyclo[2.2.2]octane B3LYP/3-21G 8 22 1.1600 1.0966 0.0634
BN boron nitride B3LYP/3-21G 1 2 1.3516 1.2881 0.0635
BN boron nitride B3LYP/3-21G 1 2 1.3516 1.2881 0.0635
NH3NH3 Ammonia Dimer B3LYP/6-31+G** 1 3 2.2906 2.2269 0.0636
NH3NH3 Ammonia Dimer B3LYP/6-31+G** 1 3 2.2906 2.2269 0.0637
C8H14 Bicyclo[2.2.2]octane B3LYP/6-311G* 7 20 1.1589 1.0950 0.0639
C8H14 Bicyclo[2.2.2]octane B3LYP/6-311G* 4 14 1.1589 1.0950 0.0639
C8H14 Bicyclo[2.2.2]octane B3LYP/6-311G* 3 12 1.1589 1.0950 0.0639
C8H14 Bicyclo[2.2.2]octane B3LYP/6-311G* 6 18 1.1589 1.0950 0.0639
C8H14 Bicyclo[2.2.2]octane B3LYP/6-311G* 5 16 1.1589 1.0950 0.0639
C8H14 Bicyclo[2.2.2]octane B3LYP/6-311G* 8 22 1.1589 1.0950 0.0639
Be2 Beryllium diatomic B3LYP/aug-cc-pVTZ 1 2 2.0028 1.9388 0.0640
C4H8O2 Ethene, 1,1-dimethoxy- B3LYP/aug-cc-pVTZ 6 8 1.4797 1.4151 0.0646
C4H8O2 Ethene, 1,1-dimethoxy- B3LYP/aug-cc-pVTZ 5 7 1.4797 1.4151 0.0646
Al2+ aluminum dimer cation B3LYP/aug-cc-pVTZ 1 2 3.3286 3.2629 0.0656
C8H14 Bicyclo[2.2.2]octane B3LYP/aug-cc-pVTZ 6 18 1.1580 1.0919 0.0661
C8H14 Bicyclo[2.2.2]octane B3LYP/aug-cc-pVTZ 3 12 1.1580 1.0919 0.0661
C8H14 Bicyclo[2.2.2]octane B3LYP/aug-cc-pVTZ 5 16 1.1580 1.0919 0.0661
C8H14 Bicyclo[2.2.2]octane B3LYP/aug-cc-pVTZ 8 22 1.1580 1.0919 0.0661
C8H14 Bicyclo[2.2.2]octane B3LYP/aug-cc-pVTZ 4 14 1.1580 1.0919 0.0661
C8H14 Bicyclo[2.2.2]octane B3LYP/aug-cc-pVTZ 7 20 1.1580 1.0919 0.0661
C2Cl4 Tetrachloroethylene B3LYP/aug-cc-pVTZ 1 2 1.4043 1.3382 0.0661
C8H14 Bicyclo[2.2.2]octane B3LYP/cc-pVTZ 7 20 1.1580 1.0919 0.0661
C8H14 Bicyclo[2.2.2]octane B3LYP/cc-pVTZ 4 14 1.1580 1.0919 0.0661
C8H14 Bicyclo[2.2.2]octane B3LYP/cc-pVTZ 5 16 1.1580 1.0919 0.0661
C8H14 Bicyclo[2.2.2]octane B3LYP/cc-pVTZ 8 22 1.1580 1.0919 0.0661
C8H14 Bicyclo[2.2.2]octane B3LYP/cc-pVTZ 6 18 1.1580 1.0919 0.0661
C8H14 Bicyclo[2.2.2]octane B3LYP/cc-pVTZ 3 12 1.1580 1.0919 0.0661
BH- boron monohydride anion B3LYP/cc-pVTZ 1 2 1.2693 1.2031 0.0662
NaCN Sodium Cyanide B3LYP/3-21G 2 3 2.1189 2.0517 0.0672
FNO3 Fluorine nitrate B3LYP/aug-cc-pVTZ 1 2 1.5088 1.4414 0.0674
BH2- boron dihydride anion B3LYP/6-31G* 1 2 1.2902 1.2224 0.0678
BH2- boron dihydride anion B3LYP/6-31G* 1 3 1.2902 1.2224 0.0678
H2Ar H2 Ar dimer B3LYP/cc-pVDZ 1 2 3.4657 3.3978 0.0680
HCCN cyanomethylene B3LYP/6-31G* 1 2 1.3761 1.3075 0.0686
HCCN cyanomethylene B3LYP/6-31G** 1 2 1.3760 1.3067 0.0692
CH3OH- Methyl alcohol anion B3LYP/6-31G* 2 6 1.8727 1.8021 0.0706
HCCN cyanomethylene B3LYP/6-31+G** 1 2 1.3773 1.3063 0.0711
N2O5 Dinitrogen pentoxide B3LYP/aug-cc-pVTZ 1 2 1.5046 1.4332 0.0713
Al2- aluminum dimer anion B3LYP/aug-cc-pVTZ 1 2 2.5817 2.5102 0.0715
BC boron monocarbide B3LYP/6-31G* 1 2 1.4922 1.4205 0.0717
SeOCl2 selenium oxychloride B3LYP/aug-cc-pVTZ 1 2 1.6797 1.6080 0.0717
HCCN cyanomethylene B3LYP/6-311G* 1 2 1.3723 1.3003 0.0720
HCCN cyanomethylene B3LYP/aug-cc-pVDZ 1 2 1.3810 1.3088 0.0721
HCCN cyanomethylene B3LYP/cc-pVDZ 1 2 1.3818 1.3091 0.0727
SiC silicon monocarbide B3LYP/cc-pVTZ 1 2 1.7194 1.6460 0.0734
HCCN cyanomethylene B3LYP/TZVP 1 2 1.3687 1.2951 0.0736
HCCN cyanomethylene B3LYP/aug-cc-pVTZ 1 2 1.3680 1.2940 0.0739
SiC silicon monocarbide B3LYP/TZVP 1 2 1.7258 1.6518 0.0740
HCCN cyanomethylene B3LYP/cc-pVTZ 1 2 1.3681 1.2940 0.0742
SiC silicon monocarbide B3LYP/cc-pVDZ 1 2 1.7337 1.6594 0.0743
ClNO2 Nitryl chloride B3LYP/aug-cc-pVTZ 1 2 1.8987 1.8240 0.0747
SiC silicon monocarbide B3LYP/aug-cc-pVDZ 1 2 1.7347 1.6600 0.0747
SiC silicon monocarbide B3LYP/6-31G* 1 2 1.7236 1.6486 0.0751
SiC silicon monocarbide B3LYP/6-31G* 1 2 1.7236 1.6486 0.0751
CP+ carbon monophosphide cation B3LYP/6-31G* 1 2 1.6324 1.5569 0.0756
CO Carbon monoxide B3LYP/6-31+G** 1 2 1.2128 1.1373 0.0756
CO Carbon monoxide B3LYP/aug-cc-pVQZ 1 2 1.1998 1.1238 0.0760
CO Carbon monoxide B3LYP/aug-cc-pVTZ 1 2 1.2019 1.1258 0.0761
CO Carbon monoxide B3LYP/aug-cc-pVDZ 1 2 1.2105 1.1341 0.0764
CH3OH- Methyl alcohol anion B3LYP/6-31G** 2 6 1.8616 1.7848 0.0768
CO Carbon monoxide B3LYP/6-31G** 1 2 1.2149 1.1379 0.0769
CO Carbon monoxide B3LYP/6-31G* 1 2 1.2149 1.1379 0.0770
CO Carbon monoxide B3LYP/6-31G* 1 2 1.2149 1.1379 0.0770
CO Carbon monoxide B3LYP/cc-pVQZ 1 2 1.2008 1.1237 0.0770
SiC silicon monocarbide B3LYP/aug-cc-pVTZ 1 2 1.7197 1.6425 0.0772
CO Carbon monoxide B3LYP/TZVP 1 2 1.2039 1.1267 0.0772
CO Carbon monoxide B3LYP/6-31G(2df,p) 1 2 1.2084 1.1309 0.0775
ClF3 Chlorine trifluoride B3LYP/3-21G 1 2 1.8567 1.7793 0.0775
CO Carbon monoxide B3LYP/cc-pVTZ 1 2 1.2039 1.1262 0.0778
CO Carbon monoxide B3LYP/CEP-31G* 1 2 1.2306 1.1526 0.0780
CO Carbon monoxide B3LYP/6-311G* 1 2 1.2056 1.1270 0.0787
CO Carbon monoxide B3LYP/6-311G** 1 2 1.2056 1.1270 0.0787
CO Carbon monoxide B3LYP/cc-pVDZ 1 2 1.2134 1.1345 0.0788
HClO3 Chloric Acid B3LYP/aug-cc-pVTZ 1 2 1.7447 1.6652 0.0795
HClO3 Chloric Acid B3LYP/aug-cc-pVTZ 1 2 1.7447 1.6652 0.0795
CP+ carbon monophosphide cation B3LYP/aug-cc-pVTZ 1 2 1.6252 1.5439 0.0812
CO Carbon monoxide B3LYP/STO-3G 1 2 1.2693 1.1878 0.0816
CO Carbon monoxide B3LYP/CEP-121G* 1 2 1.2242 1.1423 0.0819
BP Boron monophosphide B3LYP/cc-pVDZ 1 2 1.7587 1.6755 0.0831
SiN+ silicon mononitride cation B3LYP/aug-cc-pVTZ 1 2 1.6785 1.5951 0.0834
BP Boron monophosphide B3LYP/aug-cc-pVDZ 1 2 1.7590 1.6755 0.0835
BP Boron monophosphide B3LYP/TZVP 1 2 1.7480 1.6643 0.0836
NO3+ nitrogen trioxide cation B3LYP/6-31G* 1 2 1.2278 1.1440 0.0838
NO3+ nitrogen trioxide cation B3LYP/6-31G* 1 2 1.2279 1.1440 0.0838
BP Boron monophosphide B3LYP/aug-cc-pVTZ 1 2 1.7443 1.6598 0.0844
BH- boron monohydride anion B3LYP/cc-pVDZ 1 2 1.3074 1.2229 0.0845
BP Boron monophosphide B3LYP/cc-pVTZ 1 2 1.7443 1.6598 0.0846
HCCN cyanomethylene B3LYP/TZVP 1 2 1.3687 1.2839 0.0848
BP Boron monophosphide B3LYP/6-311G* 1 2 1.7468 1.6618 0.0849
CH3OH- Methyl alcohol anion B3LYP/cc-pVDZ 2 6 1.8124 1.7274 0.0850
AlH3+ aluminum trihydride cation B3LYP/6-31G* 1 3 1.6514 1.5663 0.0851
AlH3+ aluminum trihydride cation B3LYP/6-31G* 1 4 1.6514 1.5663 0.0851
NO3+ nitrogen trioxide cation B3LYP/aug-cc-pVDZ 1 2 1.2253 1.1402 0.0851
NO3+ nitrogen trioxide cation B3LYP/cc-pVDZ 1 2 1.2239 1.1387 0.0852
CO Carbon monoxide B3LYP/SDD 1 2 1.2519 1.1667 0.0852
NO3+ nitrogen trioxide cation B3LYP/cc-pVDZ 1 2 1.2239 1.1387 0.0852
BP Boron monophosphide B3LYP/6-31+G** 1 2 1.7539 1.6687 0.0852
NO3+ nitrogen trioxide cation B3LYP/aug-cc-pVDZ 1 2 1.2254 1.1402 0.0853
CO Carbon monoxide B3LYP/LANL2DZ 1 2 1.2517 1.1665 0.0853
CO Carbon monoxide B3LYP/6-31G 1 2 1.2416 1.1562 0.0854
HCCN cyanomethylene B3LYP/aug-cc-pVTZ 1 2 1.3680 1.2826 0.0854
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Only show differences greater than 0.05 Ångstrom.