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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
N2O5 Dinitrogen pentoxide B3LYP/aug-cc-pVTZ 2 6 1.1883 3.0540 -1.8657
C8H16 cyclooctane B3LYP/6-31G* 6 20 1.0992 2.9368 -1.8375
C8H16 cyclooctane B3LYP/cc-pVDZ 6 20 1.1057 2.9395 -1.8339
C8H16 cyclooctane B3LYP/cc-pVTZ 6 20 1.0941 2.9240 -1.8300
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
C8H16 cyclooctane B3LYP/6-31G* 2 11 1.0996 2.8903 -1.7907
C8H16 cyclooctane B3LYP/cc-pVDZ 2 11 1.1058 2.8911 -1.7853
C8H16 cyclooctane B3LYP/cc-pVTZ 2 11 1.0945 2.8794 -1.7849
C8H16 cyclooctane B3LYP/6-31G* 5 6 1.5416 3.3154 -1.7738
C8H16 cyclooctane B3LYP/cc-pVDZ 5 6 1.5405 3.3130 -1.7726
C8H16 cyclooctane B3LYP/cc-pVTZ 5 6 1.5372 3.3038 -1.7666
C8H16 cyclooctane B3LYP/6-31G* 5 17 1.1007 2.8523 -1.7516
C8H16 cyclooctane B3LYP/6-31G* 3 4 1.5478 3.2991 -1.7513
C8H16 cyclooctane B3LYP/cc-pVDZ 3 4 1.5466 3.2971 -1.7505
C8H16 cyclooctane B3LYP/cc-pVDZ 5 17 1.1073 2.8529 -1.7457
C8H16 cyclooctane B3LYP/cc-pVTZ 3 4 1.5434 3.2882 -1.7448
C8H16 cyclooctane B3LYP/cc-pVTZ 5 17 1.0956 2.8401 -1.7446
C8H16 cyclooctane B3LYP/6-31G* 4 5 1.5416 3.2314 -1.6898
C8H16 cyclooctane B3LYP/cc-pVDZ 4 5 1.5405 3.2291 -1.6886
C8H16 cyclooctane B3LYP/cc-pVTZ 4 5 1.5372 3.2198 -1.6827
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
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 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
FO2 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
C8H16 cyclooctane B3LYP/6-31G* 6 7 1.5478 2.6596 -1.1117
C8H16 cyclooctane B3LYP/cc-pVDZ 6 7 1.5466 2.6576 -1.1111
C8H16 cyclooctane B3LYP/cc-pVTZ 6 7 1.5434 2.6502 -1.1069
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/6-31+G** 1 3 1.5378 2.6349 -1.0972
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/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 5 6 1.5504 2.6434 -1.0930
C8H16 cyclooctane B3LYP/3-21G 2 3 1.5530 2.6434 -1.0904
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/6-31G* 2 3 1.5438 2.6297 -1.0859
C8H16 cyclooctane B3LYP/cc-pVDZ 2 3 1.5430 2.6277 -1.0847
C8H16 cyclooctane B3LYP/cc-pVTZ 2 3 1.5398 2.6212 -1.0814
C8H16 cyclooctane B3LYP/3-21G 6 7 2.6591 3.7379 -1.0788
NaCN Sodium Cyanide B3LYP/3-21G 1 3 2.1679 3.2382 -1.0703
C8H16 cyclooctane B3LYP/6-31G* 1 10 1.0977 2.1645 -1.0668
C8H16 cyclooctane B3LYP/cc-pVDZ 1 10 1.1041 2.1689 -1.0648
C8H16 cyclooctane B3LYP/6-31G* 3 14 1.0978 2.1623 -1.0644
NaCN Sodium Cyanide B3LYP/6-31+G** 1 3 2.2347 3.2991 -1.0644
C8H16 cyclooctane B3LYP/cc-pVDZ 3 14 1.1035 2.1677 -1.0643
C8H16 cyclooctane B3LYP/cc-pVTZ 1 10 1.0924 2.1565 -1.0640
C8H16 cyclooctane B3LYP/cc-pVTZ 3 14 1.0925 2.1544 -1.0620
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
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 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
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
C8H16 cyclooctane B3LYP/aug-cc-pVTZ 3 14 2.1540 1.0924 1.0616
C8H16 cyclooctane B3LYP/cc-pVTZ 3 14 2.1541 1.0925 1.0617
C3H4N2 1H-Imidazole B3LYP/TZVP 5 9 2.1397 1.0775 1.0622
C8H16 cyclooctane B3LYP/TZVP 3 14 2.1561 1.0939 1.0622
C8H16 cyclooctane B3LYP/aug-cc-pVTZ 1 10 2.1561 1.0925 1.0636
C8H16 cyclooctane B3LYP/cc-pVTZ 1 10 2.1564 1.0926 1.0638
C8H16 cyclooctane B3LYP/6-31G** 3 14 2.1610 1.0969 1.0640
C8H16 cyclooctane B3LYP/cc-pVDZ 3 14 2.1676 1.1035 1.0641
C8H16 cyclooctane B3LYP/6-31G* 3 14 2.1621 1.0979 1.0642
NaCN Sodium Cyanide B3LYP/6-31+G** 1 3 3.2991 2.2348 1.0643
C8H16 cyclooctane B3LYP/TZVP 1 10 2.1583 1.0939 1.0645
C8H16 cyclooctane B3LYP/cc-pVDZ 1 10 2.1688 1.1042 1.0646
C8H16 cyclooctane B3LYP/6-311G* 3 14 2.1602 1.0955 1.0647
C8H16 cyclooctane B3LYP/6-31+G** 3 14 2.1622 1.0974 1.0648
C8H16 cyclooctane B3LYP/6-311G* 1 10 2.1619 1.0955 1.0663
C8H16 cyclooctane B3LYP/6-31G** 1 10 2.1635 1.0970 1.0665
C8H16 cyclooctane B3LYP/6-31G* 1 10 2.1644 1.0978 1.0666
C8H16 cyclooctane B3LYP/6-31+G** 1 10 2.1643 1.0973 1.0670
C8H16 cyclooctane B3LYP/3-21G 2 3 2.6204 1.5530 1.0674
C8H16 cyclooctane B3LYP/3-21G 1 10 2.1676 1.0989 1.0687
NaCN Sodium Cyanide B3LYP/3-21G 1 3 3.2377 2.1680 1.0697
C8H16 cyclooctane B3LYP/3-21G 3 14 2.1698 1.0989 1.0708
C8H16 cyclooctane B3LYP/3-21G 1 10 2.1676 1.0962 1.0715
C8H16 cyclooctane B3LYP/3-21G 3 14 2.1698 1.0978 1.0719
CH3CHCHCH3 2-Butene, (Z)- B3LYP/cc-pVTZ 3 10 2.1691 1.0935 1.0757
C8H16 cyclooctane B3LYP/aug-cc-pVTZ 2 3 2.6197 1.5397 1.0800
C8H16 cyclooctane B3LYP/cc-pVTZ 2 3 2.6203 1.5398 1.0804
C8H16 cyclooctane B3LYP/TZVP 2 3 2.6214 1.5407 1.0807
C3H4N2 1H-Imidazole B3LYP/TZVP 3 8 2.1591 1.0760 1.0831
C8H16 cyclooctane B3LYP/3-21G 2 3 2.6369 1.5530 1.0839
C8H16 cyclooctane B3LYP/3-21G 7 8 2.6369 1.5530 1.0839
C8H16 cyclooctane B3LYP/6-311G* 2 3 2.6262 1.5423 1.0839
C8H16 cyclooctane B3LYP/cc-pVDZ 2 3 2.6271 1.5430 1.0841
C8H16 cyclooctane B3LYP/6-31G** 2 3 2.6282 1.5435 1.0847
C8H16 cyclooctane B3LYP/6-31G* 2 3 2.6290 1.5438 1.0852
C8H16 cyclooctane B3LYP/6-31+G** 2 3 2.6307 1.5447 1.0860
C8H16 cyclooctane B3LYP/3-21G 5 6 2.6369 1.5504 1.0865
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
C8H16 cyclooctane B3LYP/3-21G 6 7 2.6591 1.5575 1.1016
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/aug-cc-pVTZ 6 7 2.6497 1.5429 1.1068
C8H16 cyclooctane B3LYP/cc-pVTZ 6 7 2.6503 1.5431 1.1072
C8H16 cyclooctane B3LYP/TZVP 6 7 2.6516 1.5440 1.1076
C8H16 cyclooctane B3LYP/6-311G* 6 7 2.6565 1.5458 1.1107
C8H16 cyclooctane B3LYP/6-31G** 6 7 2.6588 1.5472 1.1115
C8H16 cyclooctane B3LYP/cc-pVDZ 6 7 2.6578 1.5463 1.1115
C8H16 cyclooctane B3LYP/6-31G* 6 7 2.6598 1.5476 1.1121
C8H16 cyclooctane B3LYP/6-31+G** 6 7 2.6608 1.5480 1.1128
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
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
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
C8H16 cyclooctane B3LYP/3-21G 4 5 3.1842 1.5504 1.6338
C8H16 cyclooctane B3LYP/3-21G 4 5 3.1842 1.5495 1.6348
CH3CHCHCH3 2-Butene, (Z)- B3LYP/cc-pVTZ 3 9 2.7422 1.0935 1.6487
C8H16 cyclooctane B3LYP/3-21G 5 17 2.7679 1.0995 1.6684
C8H16 cyclooctane B3LYP/3-21G 5 17 2.7679 1.0990 1.6689
C8H16 cyclooctane B3LYP/TZVP 4 5 3.2147 1.5380 1.6766
C8H16 cyclooctane B3LYP/aug-cc-pVTZ 4 5 3.2141 1.5369 1.6772
C8H16 cyclooctane B3LYP/cc-pVTZ 4 5 3.2152 1.5370 1.6781
C8H16 cyclooctane B3LYP/6-311G* 4 5 3.2242 1.5398 1.6845
C8H16 cyclooctane B3LYP/6-31G** 4 5 3.2271 1.5410 1.6861
C8H16 cyclooctane B3LYP/cc-pVDZ 4 5 3.2269 1.5403 1.6866
C8H16 cyclooctane B3LYP/6-31G* 4 5 3.2287 1.5415 1.6872
C8H16 cyclooctane B3LYP/6-31+G** 4 5 3.2316 1.5421 1.6895
C8H16 cyclooctane B3LYP/3-21G 3 4 3.2783 1.5575 1.7208
C5H10 Cyclopropane, 1,1-dimethyl- B3LYP/cc-pVTZ 5 12 2.8174 1.0929 1.7245
C8H16 cyclooctane B3LYP/TZVP 5 17 2.8293 1.0969 1.7324
C8H16 cyclooctane B3LYP/aug-cc-pVTZ 5 17 2.8297 1.0956 1.7340
C8H16 cyclooctane B3LYP/cc-pVTZ 5 17 2.8313 1.0956 1.7357
C8H16 cyclooctane B3LYP/cc-pVDZ 5 17 2.8485 1.1073 1.7411
C8H16 cyclooctane B3LYP/aug-cc-pVTZ 3 4 3.2850 1.5429 1.7421
C8H16 cyclooctane B3LYP/TZVP 3 4 3.2867 1.5440 1.7426
C8H16 cyclooctane B3LYP/cc-pVTZ 3 4 3.2858 1.5431 1.7427
C3H4N2 1H-Imidazole B3LYP/TZVP 1 2 3.1081 1.3651 1.7429
C8H16 cyclooctane B3LYP/6-31G** 5 17 2.8453 1.0999 1.7454
C8H16 cyclooctane B3LYP/6-31G* 5 17 2.8468 1.1007 1.7461
C8H16 cyclooctane B3LYP/6-311G* 5 17 2.8454 1.0986 1.7468
C8H16 cyclooctane B3LYP/6-311G* 3 4 3.2938 1.5458 1.7480
C8H16 cyclooctane B3LYP/3-21G 5 6 3.2989 1.5504 1.7484
C8H16 cyclooctane B3LYP/6-31G** 3 4 3.2965 1.5472 1.7492
C8H16 cyclooctane B3LYP/cc-pVDZ 3 4 3.2958 1.5463 1.7495
C8H16 cyclooctane B3LYP/6-31+G** 5 17 2.8503 1.1004 1.7499
C8H16 cyclooctane B3LYP/6-31G* 3 4 3.2976 1.5476 1.7500
C8H16 cyclooctane B3LYP/6-31+G** 3 4 3.3000 1.5480 1.7520
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
C8H16 cyclooctane B3LYP/3-21G 2 11 2.8622 1.0990 1.7632
C8H16 cyclooctane B3LYP/3-21G 2 11 2.8622 1.0988 1.7634
C8H16 cyclooctane B3LYP/aug-cc-pVTZ 5 6 3.3012 1.5369 1.7643
C8H16 cyclooctane B3LYP/TZVP 5 6 3.3029 1.5380 1.7648
C8H16 cyclooctane B3LYP/cc-pVTZ 5 6 3.3020 1.5370 1.7649
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
C8H16 cyclooctane B3LYP/6-311G* 5 6 3.3103 1.5398 1.7706
C8H16 cyclooctane B3LYP/cc-pVDZ 5 6 3.3123 1.5403 1.7720
C8H16 cyclooctane B3LYP/6-31G** 5 6 3.3131 1.5410 1.7720
C8H16 cyclooctane B3LYP/6-31G* 5 6 3.3144 1.5415 1.7730
C8H16 cyclooctane B3LYP/6-31+G** 5 6 3.3163 1.5421 1.7741
C4H8S Thiophene, tetrahydro- B3LYP/aug-cc-pVTZ 3 6 3.3080 1.5305 1.7775
C8H16 cyclooctane B3LYP/aug-cc-pVTZ 2 11 2.8768 1.0946 1.7822
C8H16 cyclooctane B3LYP/TZVP 2 11 2.8791 1.0959 1.7832
C8H16 cyclooctane B3LYP/cc-pVTZ 2 11 2.8778 1.0946 1.7833
C8H16 cyclooctane B3LYP/cc-pVDZ 2 11 2.8898 1.1058 1.7840
C8H16 cyclooctane B3LYP/6-31G* 2 11 2.8888 1.0996 1.7892
C8H16 cyclooctane B3LYP/6-311G* 2 11 2.8868 1.0975 1.7892
C8H16 cyclooctane B3LYP/6-31G** 2 11 2.8880 1.0987 1.7893
C8H16 cyclooctane B3LYP/6-31+G** 2 11 2.8902 1.0993 1.7909
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
C8H16 cyclooctane B3LYP/aug-cc-pVTZ 6 20 2.9238 1.0940 1.8298
C8H16 cyclooctane B3LYP/cc-pVTZ 6 20 2.9247 1.0940 1.8307
C8H16 cyclooctane B3LYP/TZVP 6 20 2.9271 1.0953 1.8318
C8H16 cyclooctane B3LYP/3-21G 6 20 2.9313 1.0989 1.8324
C8H16 cyclooctane B3LYP/3-21G 6 20 2.9313 1.0974 1.8339
C8H16 cyclooctane B3LYP/cc-pVDZ 6 20 2.9401 1.1057 1.8345
C8H16 cyclooctane B3LYP/6-311G* 6 20 2.9349 1.0970 1.8379
C8H16 cyclooctane B3LYP/6-31G** 6 20 2.9365 1.0984 1.8381
C8H16 cyclooctane B3LYP/6-31G* 6 20 2.9374 1.0992 1.8382
C8H16 cyclooctane B3LYP/6-31+G** 6 20 2.9379 1.0989 1.8390
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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Only show differences greater than 0.05 Ångstrom.