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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 1 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
C8H16 cyclooctane B3LYP/3-21G 3 11 1.0994 2.7639 -1.6645
HClO3 Chloric Acid B3LYP/aug-cc-pVDZ 2 5 0.9773 2.6182 -1.6409
HClO3 Chloric Acid B3LYP/TZVP 2 5 0.9759 2.6065 -1.6306
HClO3 Chloric Acid B3LYP/cc-pVDZ 2 5 0.9823 2.6062 -1.6239
HClO3 Chloric Acid B3LYP/6-311G* 2 5 0.9760 2.5914 -1.6155
HClO3 Chloric Acid B3LYP/6-31+G** 2 5 0.9794 2.5898 -1.6104
HClO3 Chloric Acid B3LYP/6-31G** 2 5 0.9789 2.5709 -1.5921
HClO3 Chloric Acid B3LYP/6-31G* 2 5 0.9827 2.5713 -1.5886
C8H16 cyclooctane B3LYP/3-21G 6 21 2.1779 3.7499 -1.5720
HClO3 Chloric Acid B3LYP/cc-pVTZ 2 5 0.9739 2.5368 -1.5629
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 2.5033 -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 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
C8H16 cyclooctane B3LYP/6-31+G** 4 6 1.5488 2.6581 -1.1092
C8H16 cyclooctane B3LYP/cc-pVDZ 4 6 1.5475 2.6564 -1.1089
C8H16 cyclooctane B3LYP/6-31G* 4 6 1.5485 2.6572 -1.1087
C8H16 cyclooctane B3LYP/6-31G** 4 6 1.5480 2.6562 -1.1082
C8H16 cyclooctane B3LYP/6-311G* 4 6 1.5469 2.6539 -1.1070
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
C8H16 cyclooctane B3LYP/TZVP 4 6 1.5444 2.6496 -1.1052
C8H16 cyclooctane B3LYP/cc-pVTZ 4 6 1.5434 2.6485 -1.1051
C8H16 cyclooctane B3LYP/aug-cc-pVTZ 4 6 1.5432 2.6479 -1.1047
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/6-31+G** 1 3 1.5378 2.6349 -1.0972
C8H16 cyclooctane B3LYP/3-21G 4 6 1.5541 2.6504 -1.0963
C8H16 cyclooctane B3LYP/6-31G* 1 3 1.5371 2.6334 -1.0962
C8H16 cyclooctane B3LYP/6-31G** 1 3 1.5367 2.6326 -1.0959
C8H16 cyclooctane B3LYP/cc-pVDZ 1 3 1.5366 2.6324 -1.0957
C8H16 cyclooctane B3LYP/6-311G* 1 3 1.5356 2.6314 -1.0957
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/cc-pVTZ 1 3 1.5324 2.6267 -1.0943
C8H16 cyclooctane B3LYP/TZVP 1 3 1.5334 2.6274 -1.0940
C8H16 cyclooctane B3LYP/aug-cc-pVTZ 1 3 1.5323 2.6263 -1.0940
C8H16 cyclooctane B3LYP/3-21G 2 4 1.5503 2.6433 -1.0930
C8H16 cyclooctane B3LYP/3-21G 7 20 1.0988 2.1913 -1.0925
C8H16 cyclooctane B3LYP/3-21G 7 8 1.5530 2.6434 -1.0904
C8H16 cyclooctane B3LYP/3-21G 1 3 1.5419 2.6322 -1.0903
C8H16 cyclooctane B3LYP/3-21G 5 7 1.5541 2.6433 -1.0892
C8H16 cyclooctane B3LYP/6-31+G** 7 20 1.0987 2.1835 -1.0848
C8H16 cyclooctane B3LYP/6-31G* 7 20 1.0990 2.1838 -1.0848
C8H16 cyclooctane B3LYP/6-311G* 7 20 1.0966 2.1812 -1.0846
C8H16 cyclooctane B3LYP/6-31G** 7 20 1.0982 2.1827 -1.0845
C8H16 cyclooctane B3LYP/TZVP 7 20 1.0950 2.1773 -1.0822
C8H16 cyclooctane B3LYP/cc-pVDZ 7 20 1.1051 2.1869 -1.0819
C8H16 cyclooctane B3LYP/cc-pVTZ 7 20 1.0937 2.1753 -1.0816
C8H16 cyclooctane B3LYP/aug-cc-pVTZ 7 20 1.0937 2.1750 -1.0813
C8H16 cyclooctane B3LYP/3-21G 4 17 1.0964 2.1775 -1.0811
C8H16 cyclooctane B3LYP/3-21G 6 21 1.0987 2.1774 -1.0787
C8H16 cyclooctane B3LYP/6-31+G** 6 8 1.5431 2.6209 -1.0777
C8H16 cyclooctane B3LYP/cc-pVDZ 6 8 1.5418 2.6193 -1.0775
C8H16 cyclooctane B3LYP/6-31G** 6 8 1.5420 2.6187 -1.0767
C8H16 cyclooctane B3LYP/6-31G* 6 8 1.5425 2.6191 -1.0766
C8H16 cyclooctane B3LYP/6-311G* 6 8 1.5409 2.6173 -1.0764
C8H16 cyclooctane B3LYP/6-31+G** 2 4 1.5455 2.6209 -1.0754
C8H16 cyclooctane B3LYP/cc-pVTZ 6 8 1.5377 2.6130 -1.0753
C8H16 cyclooctane B3LYP/TZVP 6 8 1.5388 2.6139 -1.0752
C8H16 cyclooctane B3LYP/6-31+G** 3 5 1.5455 2.6207 -1.0752
C8H16 cyclooctane B3LYP/aug-cc-pVTZ 6 8 1.5375 2.6127 -1.0751
C8H16 cyclooctane B3LYP/cc-pVDZ 2 4 1.5444 2.6193 -1.0749
C8H16 cyclooctane B3LYP/3-21G 3 11 1.0994 2.1740 -1.0746
C8H16 cyclooctane B3LYP/6-31G** 2 4 1.5444 2.6187 -1.0744
C8H16 cyclooctane B3LYP/6-31G* 2 4 1.5447 2.6191 -1.0743
C8H16 cyclooctane B3LYP/cc-pVDZ 3 5 1.5444 2.6187 -1.0742
C8H16 cyclooctane B3LYP/6-31G* 3 5 1.5447 2.6190 -1.0742
C8H16 cyclooctane B3LYP/6-31G** 3 5 1.5444 2.6185 -1.0741
C8H16 cyclooctane B3LYP/6-311G* 2 4 1.5432 2.6173 -1.0741
C8H16 cyclooctane B3LYP/6-311G* 3 5 1.5432 2.6172 -1.0740
C8H16 cyclooctane B3LYP/cc-pVTZ 2 4 1.5402 2.6130 -1.0728
C8H16 cyclooctane B3LYP/TZVP 2 4 1.5411 2.6139 -1.0728
C8H16 cyclooctane B3LYP/aug-cc-pVTZ 2 4 1.5400 2.6127 -1.0727
C8H16 cyclooctane B3LYP/TZVP 3 5 1.5411 2.6134 -1.0722
C8H16 cyclooctane B3LYP/3-21G 6 8 1.5483 2.6203 -1.0720
C8H16 cyclooctane B3LYP/cc-pVTZ 3 5 1.5402 2.6121 -1.0719
C8H16 cyclooctane B3LYP/6-31+G** 5 7 1.5488 2.6207 -1.0718
C8H16 cyclooctane B3LYP/aug-cc-pVTZ 3 5 1.5400 2.6118 -1.0718
C8H16 cyclooctane B3LYP/6-31+G** 6 21 1.0974 2.1687 -1.0713
C8H16 cyclooctane B3LYP/cc-pVDZ 5 7 1.5475 2.6187 -1.0712
C8H16 cyclooctane B3LYP/6-31G* 6 21 1.0979 2.1690 -1.0711
C8H16 cyclooctane B3LYP/6-31G** 6 21 1.0969 2.1678 -1.0709
C8H16 cyclooctane B3LYP/6-31G** 5 7 1.5480 2.6185 -1.0705
C8H16 cyclooctane B3LYP/6-31G* 5 7 1.5485 2.6190 -1.0705
C8H16 cyclooctane B3LYP/3-21G 2 10 1.0994 2.1697 -1.0703
C8H16 cyclooctane B3LYP/6-311G* 5 7 1.5469 2.6172 -1.0703
NaCN Sodium Cyanide B3LYP/3-21G 1 3 2.1679 3.2382 -1.0703
C8H16 cyclooctane B3LYP/6-311G* 6 21 1.0954 2.1655 -1.0701
C8H16 cyclooctane B3LYP/3-21G 2 4 1.5503 2.6203 -1.0700
C8H16 cyclooctane B3LYP/3-21G 3 5 1.5503 2.6195 -1.0692
C8H16 cyclooctane B3LYP/TZVP 5 7 1.5444 2.6134 -1.0690
C8H16 cyclooctane B3LYP/cc-pVTZ 5 7 1.5434 2.6121 -1.0687
C8H16 cyclooctane B3LYP/aug-cc-pVTZ 5 7 1.5432 2.6118 -1.0686
C8H16 cyclooctane B3LYP/TZVP 6 21 1.0939 2.1621 -1.0682
C8H16 cyclooctane B3LYP/cc-pVDZ 6 21 1.1034 2.1712 -1.0678
C8H16 cyclooctane B3LYP/cc-pVTZ 6 21 1.0925 2.1600 -1.0675
C8H16 cyclooctane B3LYP/3-21G 4 17 1.0964 2.1637 -1.0673
C8H16 cyclooctane B3LYP/aug-cc-pVTZ 6 21 1.0925 2.1597 -1.0673
C8H16 cyclooctane B3LYP/3-21G 5 7 1.5541 2.6195 -1.0654
C8H16 cyclooctane B3LYP/6-31+G** 3 11 1.0991 2.1639 -1.0648
NaCN Sodium Cyanide B3LYP/6-31+G** 1 3 2.2347 3.2991 -1.0644
C8H16 cyclooctane B3LYP/6-31G** 3 11 1.0985 2.1628 -1.0643
C8H16 cyclooctane B3LYP/6-31G* 3 11 1.0995 2.1635 -1.0641
C8H16 cyclooctane B3LYP/6-311G* 3 11 1.0972 2.1609 -1.0637
C8H16 cyclooctane B3LYP/6-311G* 2 10 1.0972 2.1597 -1.0625
C8H16 cyclooctane B3LYP/6-31+G** 2 10 1.0991 2.1615 -1.0624
C8H16 cyclooctane B3LYP/TZVP 3 11 1.0956 2.1580 -1.0623
C8H16 cyclooctane B3LYP/cc-pVDZ 3 11 1.1054 2.1672 -1.0619
C8H16 cyclooctane B3LYP/6-31G** 2 10 1.0985 2.1603 -1.0617
C8H16 cyclooctane B3LYP/6-31G* 2 10 1.0995 2.1612 -1.0617
C8H16 cyclooctane B3LYP/cc-pVTZ 3 11 1.0943 2.1559 -1.0616
C8H16 cyclooctane B3LYP/aug-cc-pVTZ 3 11 1.0943 2.1558 -1.0616
C8H16 cyclooctane B3LYP/cc-pVDZ 2 10 1.1054 2.1658 -1.0604
C8H16 cyclooctane B3LYP/TZVP 2 10 1.0956 2.1559 -1.0603
C8H16 cyclooctane B3LYP/cc-pVTZ 2 10 1.0943 2.1541 -1.0599
C8H16 cyclooctane B3LYP/aug-cc-pVTZ 2 10 1.0943 2.1541 -1.0598
NaCN Sodium Cyanide B3LYP/cc-pVDZ 1 3 2.2301 3.2877 -1.0576
C8H16 cyclooctane B3LYP/6-31+G** 4 17 1.0960 2.1535 -1.0575
C8H16 cyclooctane B3LYP/6-311G* 4 17 1.0939 2.1512 -1.0573
C8H16 cyclooctane B3LYP/6-31G* 4 17 1.0965 2.1531 -1.0566
C8H16 cyclooctane B3LYP/6-31G** 4 17 1.0957 2.1520 -1.0564
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
C8H16 cyclooctane B3LYP/TZVP 4 17 1.0923 2.1480 -1.0557
C8H16 cyclooctane B3LYP/cc-pVTZ 4 17 1.0910 2.1458 -1.0548
C8H16 cyclooctane B3LYP/aug-cc-pVTZ 4 17 1.0909 2.1457 -1.0548
C8H16 cyclooctane B3LYP/cc-pVDZ 4 17 1.1025 2.1569 -1.0544
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
C8H16 cyclooctane B3LYP/3-21G 5 16 1.0986 2.1449 -1.0463
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
C8H16 cyclooctane B3LYP/6-31+G** 5 16 1.0973 2.1322 -1.0349
C8H16 cyclooctane B3LYP/6-31G** 5 16 1.0969 2.1312 -1.0343
C8H16 cyclooctane B3LYP/6-311G* 5 16 1.0953 2.1294 -1.0341
C8H16 cyclooctane B3LYP/6-31G* 5 16 1.0978 2.1319 -1.0341
C8H16 cyclooctane B3LYP/TZVP 5 16 1.0938 2.1269 -1.0331
C8H16 cyclooctane B3LYP/aug-cc-pVTZ 5 16 1.0924 2.1250 -1.0327
C8H16 cyclooctane B3LYP/cc-pVTZ 5 16 1.0924 2.1250 -1.0326
C8H16 cyclooctane B3LYP/cc-pVDZ 5 16 1.1033 2.1352 -1.0319
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
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
C8H16 cyclooctane B3LYP/cc-pVDZ 5 16 2.1355 1.1033 1.0322
C8H16 cyclooctane B3LYP/cc-pVTZ 5 16 2.1253 1.0924 1.0329
C8H16 cyclooctane B3LYP/6-31G* 5 16 2.1322 1.0979 1.0343
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 1 3 2.5435 1.4986 1.0449
CH3CHCHCH3 2-Butene, (Z)- B3LYP/cc-pVTZ 2 4 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
C8H16 cyclooctane B3LYP/cc-pVDZ 4 17 2.1569 1.1026 1.0542
C8H16 cyclooctane B3LYP/cc-pVTZ 4 17 2.1455 1.0911 1.0544
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
C8H16 cyclooctane B3LYP/6-31G* 4 17 2.1529 1.0966 1.0564
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
C8H16 cyclooctane B3LYP/cc-pVTZ 2 10 2.1541 1.0943 1.0598
C8H16 cyclooctane B3LYP/cc-pVDZ 2 10 2.1657 1.1054 1.0604
C8H16 cyclooctane B3LYP/cc-pVTZ 3 11 2.1559 1.0943 1.0616
C8H16 cyclooctane B3LYP/6-31G* 2 10 2.1612 1.0995 1.0617
C8H16 cyclooctane B3LYP/cc-pVDZ 3 11 2.1673 1.1054 1.0619
C3H4N2 1H-Imidazole B3LYP/TZVP 5 9 2.1397 1.0775 1.0622
C8H16 cyclooctane B3LYP/6-31G* 3 11 2.1635 1.0995 1.0641
NaCN Sodium Cyanide B3LYP/6-31+G** 1 3 3.2991 2.2348 1.0643
C8H16 cyclooctane B3LYP/cc-pVTZ 6 21 2.1605 1.0925 1.0679
C8H16 cyclooctane B3LYP/cc-pVTZ 5 7 2.6114 1.5432 1.0681
C8H16 cyclooctane B3LYP/cc-pVDZ 6 21 2.1717 1.1034 1.0682
NaCN Sodium Cyanide B3LYP/3-21G 1 3 3.2377 2.1680 1.0697
C8H16 cyclooctane B3LYP/6-31G* 5 7 2.6186 1.5484 1.0702
C8H16 cyclooctane B3LYP/cc-pVDZ 5 7 2.6182 1.5474 1.0708
C8H16 cyclooctane B3LYP/cc-pVTZ 3 5 2.6114 1.5402 1.0711
C8H16 cyclooctane B3LYP/6-31G* 6 21 2.1694 1.0979 1.0715
C8H16 cyclooctane B3LYP/cc-pVTZ 2 4 2.6132 1.5402 1.0730
C8H16 cyclooctane B3LYP/cc-pVDZ 3 5 2.6182 1.5445 1.0737
C8H16 cyclooctane B3LYP/6-31G* 3 5 2.6186 1.5448 1.0738
C8H16 cyclooctane B3LYP/6-31G* 2 4 2.6191 1.5448 1.0743
C8H16 cyclooctane B3LYP/cc-pVDZ 2 4 2.6192 1.5445 1.0747
C8H16 cyclooctane B3LYP/cc-pVTZ 6 8 2.6132 1.5377 1.0755
CH3CHCHCH3 2-Butene, (Z)- B3LYP/cc-pVTZ 3 10 2.1691 1.0935 1.0757
C8H16 cyclooctane B3LYP/6-31G* 6 8 2.6191 1.5424 1.0767
C8H16 cyclooctane B3LYP/cc-pVDZ 6 8 2.6192 1.5417 1.0775
C8H16 cyclooctane B3LYP/cc-pVTZ 7 20 2.1759 1.0936 1.0823
C8H16 cyclooctane B3LYP/cc-pVDZ 7 20 2.1874 1.1050 1.0824
C3H4N2 1H-Imidazole B3LYP/TZVP 3 8 2.1591 1.0760 1.0831
C8H16 cyclooctane B3LYP/3-21G 7 8 2.6369 1.5530 1.0839
C8H16 cyclooctane B3LYP/6-31G* 7 20 2.1843 1.0990 1.0853
C8H16 cyclooctane B3LYP/cc-pVTZ 1 3 2.6261 1.5325 1.0936
C8H16 cyclooctane B3LYP/cc-pVDZ 1 3 2.6318 1.5367 1.0951
C8H16 cyclooctane B3LYP/6-31G* 1 3 2.6328 1.5372 1.0956
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
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
C8H16 cyclooctane B3LYP/cc-pVTZ 4 6 2.6486 1.5432 1.1054
C8H16 cyclooctane B3LYP/cc-pVDZ 4 6 2.6565 1.5474 1.1092
C8H16 cyclooctane B3LYP/6-31G* 4 6 2.6576 1.5484 1.1092
C3H4N2 1H-Imidazole B3LYP/cc-pVDZ 3 8 2.2130 1.0858 1.1273
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
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
NaCN Sodium Cyanide B3LYP/aug-cc-pVDZ 2 3 3.4196 2.2106 1.2090
C3H4 cyclopropene B3LYP/cc-pVTZ 2 4 2.3085 1.0742 1.2343
C3H4 cyclopropene B3LYP/cc-pVTZ 3 5 2.3085 1.0742 1.2343
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
C8H16 cyclooctane B3LYP/3-21G 6 21 3.4472 2.1774 1.2698
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
C3H4 cyclopropene B3LYP/cc-pVTZ 1 6 2.4826 1.0881 1.3945
C3H4 cyclopropene B3LYP/cc-pVTZ 1 7 2.4826 1.0881 1.3945
C(CH3)3NH2 2-Propanamine, 2-methyl- B3LYP/aug-cc-pVTZ 4 5 2.5108 1.0920 1.4187
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
C(CH3)3NH2 2-Propanamine, 2-methyl- B3LYP/aug-cc-pVTZ 4 7 2.6447 1.0921 1.5527
HClO3 Chloric Acid B3LYP/aug-cc-pVTZ 2 5 2.5424 0.9747 1.5677
HClO3 Chloric Acid B3LYP/6-31G* 2 5 2.5712 0.9827 1.5885
CH3CHCHCH3 2-Butene, (Z)- B3LYP/cc-pVTZ 3 9 2.7422 1.0935 1.6487
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 2 6 3.2305 1.4720 1.7585
C8H8 cyclooctatetraene B3LYP/aug-cc-pVTZ 3 7 3.2305 1.4720 1.7585
C8H8 cyclooctatetraene B3LYP/aug-cc-pVTZ 5 7 3.1016 1.3345 1.7671
C8H8 cyclooctatetraene B3LYP/aug-cc-pVTZ 6 8 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
CH3CHNOH Acetaldoxime B3LYP/aug-cc-pVDZ 4 5 2.8162 0.9651 1.8511
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
C(CH3)3NH2 2-Propanamine, 2-methyl- B3LYP/aug-cc-pVTZ 4 12 3.4694 1.5400 1.9294
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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