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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
C6H8 1,3-Cyclohexadiene B3LYP/cc-pVTZ 4 10 1.0830 2.9794 -1.8964
Mg2 Magnesium diatomic B3LYP/TZVP 1 2 7.9681 9.8524 -1.8844
C6H8 1,3-Cyclohexadiene B3LYP/cc-pVTZ 6 13 1.0911 2.9196 -1.8284
C2H8N2 Ethylenediamine B3LYP/6-31G* 3 7 1.0199 2.8006 -1.7808
C2H8N2 Ethylenediamine B3LYP/6-31G* 4 6 1.0199 2.8006 -1.7808
C2H8N2 Ethylenediamine B3LYP/6-31G* 4 5 1.0199 2.8006 -1.7808
C2H8N2 Ethylenediamine B3LYP/6-31G* 3 8 1.0199 2.8006 -1.7808
CH2CHCH2CH3 1-Butene B3LYP/cc-pVTZ 1 6 1.0907 2.7834 -1.6927
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
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
HClO3 Chloric Acid B3LYP/6-31G* 2 5 0.9827 2.5713 -1.5886
C(CH3)3SH 2-Propanethiol, 2-methyl- B3LYP/cc-pVTZ 7 9 1.0903 2.6276 -1.5373
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
C12H8 biphenylene B3LYP/cc-pVDZ 9 12 1.3921 2.8956 -1.5036
C6H8 trans-2,3,4-Hexatriene B3LYP/cc-pVDZ 1 4 1.0991 2.6003 -1.5011
C12H8 biphenylene B3LYP/6-31G* 9 12 1.3899 2.8901 -1.5001
C6H8 trans-2,3,4-Hexatriene B3LYP/6-31G* 1 4 1.0932 2.5917 -1.4984
C12H8 biphenylene B3LYP/cc-pVTZ 9 12 1.3838 2.8787 -1.4949
C6H8 trans-2,3,4-Hexatriene B3LYP/cc-pVTZ 1 4 1.0881 2.5782 -1.4901
C(CH3)3SH 2-Propanethiol, 2-methyl- B3LYP/cc-pVTZ 8 9 1.0919 2.5733 -1.4814
C(CH3)3SH 2-Propanethiol, 2-methyl- B3LYP/cc-pVTZ 12 13 1.0936 2.5543 -1.4607
C6H8 1,3-Cyclohexadiene B3LYP/cc-pVTZ 6 14 1.0991 2.5220 -1.4229
C12H8 biphenylene B3LYP/cc-pVDZ 2 5 1.3760 2.7746 -1.3986
C12H8 biphenylene B3LYP/6-31G* 2 5 1.3730 2.7687 -1.3957
C12H8 biphenylene B3LYP/cc-pVTZ 2 5 1.3675 2.7610 -1.3935
FO2 Dioxygen monofluoride B3LYP/aug-cc-pVTZ 2 3 1.6177 2.9989 -1.3812
C6H12 Cyclohexane B3LYP/6-31G* 3 6 1.5371 2.7937 -1.2565
C6H6 Fulvene B3LYP/cc-pVTZ 2 7 1.0822 2.2633 -1.1811
C6H8 trans-2,3,4-Hexatriene B3LYP/cc-pVDZ 1 9 1.5048 2.6696 -1.1648
C6H6 Fulvene B3LYP/cc-pVTZ 4 6 1.3477 2.5098 -1.1621
C6H8 trans-2,3,4-Hexatriene B3LYP/6-31G* 1 9 1.5068 2.6632 -1.1564
C6H8 trans-2,3,4-Hexatriene B3LYP/cc-pVTZ 1 9 1.5009 2.6544 -1.1535
C6H8 trans-2,3,4-Hexatriene B3LYP/cc-pVDZ 5 7 1.1049 2.2273 -1.1225
C6H8 trans-2,3,4-Hexatriene B3LYP/6-31G* 5 7 1.0984 2.2189 -1.1204
C6H8 trans-2,3,4-Hexatriene B3LYP/cc-pVTZ 5 7 1.0936 2.2128 -1.1192
CH3CH2O Ethoxy radical B3LYP/cc-pVTZ 2 7 1.1070 2.1866 -1.0796
CH3CH2O Ethoxy radical B3LYP/cc-pVTZ 2 8 1.1070 2.1866 -1.0796
C12H8 biphenylene B3LYP/cc-pVDZ 1 8 1.3760 2.4545 -1.0785
C12H8 biphenylene B3LYP/6-31G* 1 8 1.3730 2.4496 -1.0766
C12H8 biphenylene B3LYP/cc-pVTZ 1 8 1.3675 2.4399 -1.0724
C6H6 Fulvene B3LYP/cc-pVTZ 5 11 1.0795 2.1146 -1.0350
CH2CHCH2CH3 1-Butene B3LYP/cc-pVTZ 1 8 1.0917 2.1255 -1.0338
C12H8 biphenylene B3LYP/cc-pVDZ 3 7 1.3760 2.3713 -0.9953
C12H8 biphenylene B3LYP/6-31G* 3 7 1.3730 2.3675 -0.9945
C12H8 biphenylene B3LYP/cc-pVTZ 3 7 1.3675 2.3582 -0.9907
NeH neon hydrogen B3LYP/3-21G 1 2 2.3490 3.3227 -0.9737
CH3CHClCH3 Propane, 2-chloro- B3LYP/6-31+G** 1 2 1.8435 2.7498 -0.9063
CH3CHClCH3 Propane, 2-chloro- B3LYP/6-31G* 1 2 1.8418 2.7478 -0.9060
CH3CHClCH3 Propane, 2-chloro- B3LYP/cc-pVTZ 1 2 1.8367 2.7385 -0.9018
CH3CHClCH3 Propane, 2-chloro- B3LYP/aug-cc-pVTZ 1 2 1.8390 2.7391 -0.9001
HBr- hydrogen bromide anion B3LYP/aug-cc-pVTZ 1 2 2.1938 3.0809 -0.8871
AlH3+ aluminum trihydride cation B3LYP/aug-cc-pVTZ 1 3 1.5582 2.4247 -0.8665
C6H6 Fulvene B3LYP/cc-pVTZ 1 4 1.4707 2.2963 -0.8256
AlH3+ aluminum trihydride cation B3LYP/aug-cc-pVTZ 1 3 1.6461 2.4247 -0.7786
C2H3+ vinyl cation B3LYP/6-31G* 1 3 1.2890 2.0669 -0.7779
C2H3+ vinyl cation B3LYP/aug-cc-pVTZ 1 3 1.2871 2.0442 -0.7572
CBr2F2 Methane, dibromodifluoro- B3LYP/aug-cc-pVTZ 1 2 1.2106 1.9675 -0.7568
CBr2F2 Methane, dibromodifluoro- B3LYP/aug-cc-pVTZ 1 2 1.2108 1.9675 -0.7567
CBr2F2 Methane, dibromodifluoro- B3LYP/6-31G* 1 2 1.2157 1.9582 -0.7425
CBr2F2 Methane, dibromodifluoro- B3LYP/6-31G* 1 2 1.2159 1.9582 -0.7423
C6H8 1,3-Cyclohexadiene B3LYP/cc-pVTZ 2 3 1.4625 2.1994 -0.7370
CBr2F2 Methane, dibromodifluoro- B3LYP/cc-pVDZ 1 5 1.3342 2.0575 -0.7233
CBr2F2 Methane, dibromodifluoro- B3LYP/cc-pVDZ 1 5 1.3342 2.0571 -0.7229
CBr2F2 Methane, dibromodifluoro- B3LYP/6-31G* 1 5 1.3324 2.0550 -0.7225
CBr2F2 Methane, dibromodifluoro- B3LYP/6-31G* 1 5 1.3324 2.0547 -0.7223
HClO3 Chloric Acid B3LYP/6-31G* 1 3 1.4856 2.2072 -0.7216
CBr2F2 Methane, dibromodifluoro- B3LYP/cc-pVTZ 1 5 1.3308 2.0488 -0.7180
CBr2F2 Methane, dibromodifluoro- B3LYP/cc-pVTZ 1 5 1.3308 2.0483 -0.7176
CBr2F2 Methane, dibromodifluoro- B3LYP/aug-cc-pVTZ 1 5 1.3331 2.0498 -0.7167
CBr2F2 Methane, dibromodifluoro- B3LYP/aug-cc-pVDZ 1 5 1.3433 2.0577 -0.7144
CBr2F2 Methane, dibromodifluoro- B3LYP/aug-cc-pVDZ 1 5 1.3433 2.0572 -0.7139
HClO3 Chloric Acid B3LYP/aug-cc-pVTZ 1 3 1.4703 2.1597 -0.6894
C(CH3)3SH 2-Propanethiol, 2-methyl- B3LYP/cc-pVTZ 11 13 1.0906 1.7704 -0.6798
C(CH3)3SH 2-Propanethiol, 2-methyl- B3LYP/cc-pVTZ 1 9 1.5320 2.1787 -0.6467
C(CH3)3SH 2-Propanethiol, 2-methyl- B3LYP/cc-pVTZ 1 13 1.5299 2.1655 -0.6356
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
CBr2F2 Methane, dibromodifluoro- B3LYP/aug-cc-pVTZ 1 3 1.3570 1.9675 -0.6105
CBr2F2 Methane, dibromodifluoro- B3LYP/aug-cc-pVTZ 1 3 1.3572 1.9675 -0.6103
C6H8 1,3-Cyclohexadiene B3LYP/cc-pVTZ 4 5 1.5066 2.1070 -0.6004
CBr2F2 Methane, dibromodifluoro- B3LYP/6-31G* 1 3 1.3622 1.9582 -0.5961
CBr2F2 Methane, dibromodifluoro- B3LYP/6-31G* 1 3 1.3624 1.9582 -0.5958
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
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
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
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
NeH neon hydrogen B3LYP/cc-pVDZ 1 2 2.7451 3.2035 -0.4584
BrF- bromine fluoride anion B3LYP/aug-cc-pVTZ 1 2 2.3398 2.7882 -0.4484
HCNH HCNH B3LYP/cc-pVDZ 3 4 2.5306 2.9702 -0.4395
HCNH HCNH B3LYP/aug-cc-pVDZ 3 4 2.5346 2.9725 -0.4379
CH3CHClCH3 Propane, 2-chloro- B3LYP/6-31G* 2 4 1.0935 1.5228 -0.4293
HCNH HCNH B3LYP/6-31G* 3 4 2.5329 2.9589 -0.4260
CH3CHClCH3 Propane, 2-chloro- B3LYP/6-31G* 2 3 1.0974 1.5228 -0.4254
CH3CHClCH3 Propane, 2-chloro- B3LYP/aug-cc-pVDZ 2 4 1.0964 1.5209 -0.4245
HCNH HCNH B3LYP/cc-pVTZ 3 4 2.5305 2.9542 -0.4237
HCNH HCNH B3LYP/aug-cc-pVTZ 3 4 2.5345 2.9579 -0.4234
C(CH3)3SH 2-Propanethiol, 2-methyl- B3LYP/cc-pVTZ 14 15 1.3459 1.7681 -0.4221
CH3CHClCH3 Propane, 2-chloro- B3LYP/cc-pVDZ 2 4 1.0996 1.5212 -0.4216
Mg2 Magnesium diatomic B3LYP/TZVP 1 2 9.4322 9.8524 -0.4202
CH3CHClCH3 Propane, 2-chloro- B3LYP/aug-cc-pVDZ 2 3 1.1008 1.5209 -0.4201
CH3CHClCH3 Propane, 2-chloro- B3LYP/cc-pVDZ 2 3 1.1038 1.5212 -0.4174
CH2CHCH2CH3 1-Butene B3LYP/cc-pVTZ 1 7 1.0909 1.4992 -0.4084
C6H8 trans-2,3,4-Hexatriene B3LYP/6-31G* 5 11 1.0985 1.5068 -0.4082
Be2 Beryllium diatomic B3LYP/TZVP 1 2 2.0056 2.3627 -0.3570
Be2 Beryllium diatomic B3LYP/TZVP 1 2 2.0057 2.3627 -0.3570
C(CH3)3SH 2-Propanethiol, 2-methyl- B3LYP/cc-pVTZ 1 5 1.5299 1.8591 -0.3292
AlH3+ aluminum trihydride cation B3LYP/6-31G* 1 2 1.6514 1.9764 -0.3250
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
C(CH3)3SH 2-Propanethiol, 2-methyl- B3LYP/cc-pVTZ 1 15 1.8679 2.1806 -0.3126
SF2- sulfur difluoride anion B3LYP/aug-cc-pVDZ 1 3 1.8861 2.1975 -0.3114
SF2- sulfur difluoride anion B3LYP/aug-cc-pVTZ 1 3 1.8622 2.1654 -0.3032
SF2- sulfur difluoride anion B3LYP/cc-pVTZ 1 3 1.8548 2.1483 -0.2935
SF2- sulfur difluoride anion B3LYP/cc-pVDZ 1 3 1.8706 2.1534 -0.2828
CH3OCH2CN Methoxyacetonitrile B3LYP/cc-pVTZ 4 5 1.1499 1.4132 -0.2634
LiMg Lithium magnesium B3LYP/aug-cc-pVTZ 1 2 3.1045 3.3666 -0.2621
C6H8 1,3-Cyclohexadiene B3LYP/cc-pVTZ 2 8 1.0827 1.3353 -0.2525
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
CBr2F2 Methane, dibromodifluoro- B3LYP/aug-cc-pVTZ 1 4 1.1038 1.3305 -0.2267
CBr2F2 Methane, dibromodifluoro- B3LYP/aug-cc-pVTZ 1 4 1.1039 1.3305 -0.2266
CBr2F2 Methane, dibromodifluoro- B3LYP/6-31G* 1 4 1.1087 1.3323 -0.2235
CBr2F2 Methane, dibromodifluoro- B3LYP/6-31G* 1 4 1.1088 1.3323 -0.2234
C6H8 trans-2,3,4-Hexatriene B3LYP/6-31G* 1 3 1.0984 1.3212 -0.2227
C6H8 trans-2,3,4-Hexatriene B3LYP/cc-pVTZ 1 3 1.0936 1.3150 -0.2214
C6H8 trans-2,3,4-Hexatriene B3LYP/cc-pVDZ 1 3 1.1049 1.3253 -0.2204
Si2 Silicon diatomic B3LYP/6-31G* 1 2 2.0682 2.2865 -0.2184
Li2- lithium dimer anion B3LYP/aug-cc-pVTZ 1 2 3.0289 3.2449 -0.2160
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
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
C6H8 trans-2,3,4-Hexatriene B3LYP/6-31G* 1 2 1.0984 1.2705 -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
C6H8 trans-2,3,4-Hexatriene B3LYP/cc-pVDZ 1 2 1.1049 1.2751 -0.1702
C6H8 trans-2,3,4-Hexatriene B3LYP/cc-pVTZ 1 2 1.0936 1.2632 -0.1697
CH3CH2O Ethoxy radical B3LYP/cc-pVTZ 2 3 1.3633 1.5244 -0.1611
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
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
SF2- sulfur difluoride anion B3LYP/cc-pVDZ 1 2 1.7248 1.8708 -0.1460
GaN Gallium mononitride B3LYP/cc-pVDZ 1 2 1.7290 1.8749 -0.1459
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
GaN Gallium mononitride B3LYP/cc-pVTZ 1 2 1.7210 1.8616 -0.1406
LiO- lithium oxide anion B3LYP/6-31G* 1 2 1.6151 1.7549 -0.1398
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 2.4194 -0.1382
C4H4 cyclobutadiene B3LYP/6-31G* 1 2 1.4405 1.5783 -0.1377
C4H4 cyclobutadiene B3LYP/6-31G* 3 4 1.4405 1.5783 -0.1377
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 2 1 1.4416 1.5736 -0.1321
C4F4 tetrafluorcyclobutadiene B3LYP/cc-pVDZ 1 2 1.4416 1.5736 -0.1321
C6H6 Fulvene B3LYP/cc-pVTZ 1 2 1.3378 1.4692 -0.1314
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
AlN Aluminum nitride B3LYP/aug-cc-pVTZ 1 2 1.6810 1.8082 -0.1272
C4F4 tetrafluorcyclobutadiene B3LYP/6-31G* 1 2 1.4391 1.5631 -0.1240
C4F4 tetrafluorcyclobutadiene B3LYP/6-31G* 2 1 1.4391 1.5631 -0.1240
C4F4 tetrafluorcyclobutadiene B3LYP/6-31G* 3 4 1.4391 1.5631 -0.1240
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
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
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
C6H6 Fulvene B3LYP/cc-pVTZ 3 5 1.3477 1.4680 -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/TZVP 1 2 1.5178 1.6376 -0.1198
B2 Boron diatomic B3LYP/6-31+G** 1 2 1.5254 1.6452 -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
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
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
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
C4F4 tetrafluorcyclobutadiene B3LYP/aug-cc-pVDZ 3 4 1.4412 1.5470 -0.1057
C4F4 tetrafluorcyclobutadiene B3LYP/aug-cc-pVDZ 2 1 1.4412 1.5470 -0.1057
C4F4 tetrafluorcyclobutadiene B3LYP/aug-cc-pVDZ 1 2 1.4412 1.5470 -0.1057
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
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
ZnCH2 Zinc methylene B3LYP/6-31G* 1 2 1.7899 1.8895 -0.0996
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 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/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
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
LiO lithium oxide B3LYP/6-31G* 1 2 1.6012 1.6979 -0.0967
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
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 4 1.2239 1.3191 -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 3 1.2239 1.3191 -0.0952
NO3+ nitrogen trioxide cation B3LYP/cc-pVDZ 1 4 1.2239 1.3191 -0.0952
B2 Boron diatomic B3LYP/TZVP 1 2 1.5178 1.6130 -0.0952
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
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
NCl- nitrogen monochloride anion B3LYP/aug-cc-pVTZ 1 2 1.7857 1.8741 -0.0884
C12H8 biphenylene B3LYP/cc-pVTZ 3 4 1.4184 1.5065 -0.0881
C12H8 biphenylene B3LYP/cc-pVTZ 1 2 1.4184 1.5065 -0.0881
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
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
C12H8 biphenylene B3LYP/cc-pVDZ 1 2 1.4266 1.5119 -0.0853
C12H8 biphenylene B3LYP/cc-pVDZ 3 4 1.4266 1.5119 -0.0853
C2+ carbon diatomic cation B3LYP/aug-cc-pVDZ 1 2 1.3303 1.4155 -0.0852
C12H8 biphenylene B3LYP/6-31G* 3 4 1.4240 1.5088 -0.0848
C12H8 biphenylene B3LYP/6-31G* 1 2 1.4240 1.5088 -0.0848
C12H8 biphenylene B3LYP/6-31G* 2 4 1.4239 1.5087 -0.0847
C12H8 biphenylene B3LYP/6-31G* 1 3 1.4239 1.5087 -0.0847
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 3 1.3196 1.4035 -0.0838
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 2 1.3196 1.4035 -0.0838
NO3+ nitrogen trioxide cation B3LYP/6-31G* 1 2 1.1440 1.2278 -0.0838
AlH3+ aluminum trihydride cation B3LYP/6-31G* 1 4 1.5662 1.6482 -0.0820
AlH3+ aluminum trihydride cation B3LYP/6-31G* 1 3 1.5662 1.6482 -0.0820
HCNH HCNH B3LYP/cc-pVDZ 2 3 2.0743 2.1562 -0.0819
LiN+ Lithium Nitride cation B3LYP/aug-cc-pVTZ 1 2 2.2275 2.3091 -0.0816
HCNH HCNH B3LYP/6-31G* 2 3 2.0650 2.1456 -0.0806
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
CO Carbon monoxide B3LYP/6-31G* 1 2 1.1379 1.2149 -0.0770
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
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
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
LiCl+ lithium chloride cation B3LYP/aug-cc-pVTZ 1 2 2.3873 2.4609 -0.0736
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
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
HCNH HCNH B3LYP/aug-cc-pVDZ 2 3 2.0775 2.1482 -0.0708
HCNH HCNH B3LYP/cc-pVTZ 2 3 2.0620 2.1322 -0.0702
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
BC boron monocarbide B3LYP/aug-cc-pVTZ 1 2 1.4143 1.4830 -0.0687
Be2- Beryllium dimer anion B3LYP/aug-cc-pVTZ 1 2 2.2260 2.2938 -0.0678
BH2- boron dihydride anion B3LYP/6-31G* 1 3 1.2224 1.2902 -0.0678
BH2- boron dihydride anion B3LYP/6-31G* 1 2 1.2224 1.2902 -0.0678
BC boron monocarbide B3LYP/aug-cc-pVDZ 1 2 1.4267 1.4942 -0.0676
HCNH HCNH B3LYP/aug-cc-pVTZ 2 3 2.0638 2.1311 -0.0672
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 1.9463 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
NaLi lithium sodium B3LYP/aug-cc-pVTZ 1 2 2.8814 2.9430 -0.0616
HCN- Hydrogen cyanide anion B3LYP/aug-cc-pVTZ 1 3 1.1470 1.2070 -0.0599
H2POH Phosphinous acid B3LYP/6-31G* 1 3 2.1838 2.2433 -0.0595
NeH neon hydrogen B3LYP/TZVP 1 2 3.4406 3.5000 -0.0594
H2POH Phosphinous acid B3LYP/cc-pVDZ 1 3 2.1884 2.2470 -0.0586
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
NaLi+ lithium sodium cation B3LYP/aug-cc-pVTZ 1 2 3.3416 3.3984 -0.0568
C2H6+ ethane cation B3LYP/aug-cc-pVTZ 2 8 1.0830 1.1390 -0.0559
C2H6+ ethane cation B3LYP/aug-cc-pVTZ 1 4 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
H2POH Phosphinous acid B3LYP/TZVP 1 3 2.2044 2.2600 -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 3.5994 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
C2H6+ ethane cation B3LYP/aug-cc-pVTZ 2 7 1.0843 1.1390 -0.0547
C2H6+ ethane cation B3LYP/aug-cc-pVTZ 1 5 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* 2 6 1.0891 1.1437 -0.0546
C2H6+ ethane cation B3LYP/6-31G* 1 3 1.0891 1.1437 -0.0546
C2H+ Ethynyl cation B3LYP/6-31G* 1 2 1.2036 1.2581 -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
H2POH Phosphinous acid B3LYP/cc-pV(T+d)Z 1 3 2.1805 2.2349 -0.0543
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* 2 7 1.0895 1.1437 -0.0542
C2H6+ ethane cation B3LYP/6-31G* 1 5 1.0895 1.1437 -0.0542
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
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
C2H6+ ethane cation B3LYP/6-31G* 2 8 1.0895 1.1428 -0.0533
H2POH Phosphinous acid B3LYP/cc-pVTZ 1 3 2.1857 2.2387 -0.0530
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
H2POH Phosphinous acid B3LYP/aug-cc-pVTZ 1 3 2.1963 2.2476 -0.0513
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
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
ClS2 Sulfur chloride B3LYP/aug-cc-pVTZ 1 2 2.1280 2.0780 0.0501
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
HClO4 perchloric acid B3LYP/aug-cc-pVTZ 1 3 1.6870 1.6359 0.0511
NeH neon hydrogen B3LYP/aug-cc-pVTZ 1 2 3.5512 3.5000 0.0512
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
H2POH Phosphinous acid B3LYP/aug-cc-pVTZ 1 3 2.2475 2.1957 0.0518
F2- flourine diatomic anion B3LYP/aug-cc-pVTZ 1 2 2.0055 1.9526 0.0529
C2H6+ ethane cation B3LYP/6-31G* 2 8 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* 1 4 1.1428 1.0895 0.0533
H2POH Phosphinous acid B3LYP/cc-pVTZ 1 3 2.2387 2.1851 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
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
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
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
B2 Boron diatomic B3LYP/aug-cc-pVTZ 1 2 1.6364 1.5819 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
C2H6+ ethane cation B3LYP/6-31G* 2 8 1.1428 1.0880 0.0548
C2H6+ ethane cation B3LYP/6-31G* 1 4 1.1428 1.0880 0.0548
BN boron nitride B3LYP/TZVP 1 2 1.3196 1.2648 0.0548
H2POH Phosphinous acid B3LYP/cc-pV(T+d)Z 1 3 2.2348 2.1799 0.0549
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
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
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
H2POH Phosphinous acid B3LYP/TZVP 1 3 2.2599 2.2038 0.0561
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
C2H+ Ethynyl cation B3LYP/aug-cc-pVTZ 1 2 1.2488 1.1914 0.0574
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 2 1.2866 1.2282 0.0584
BH2- boron dihydride anion B3LYP/cc-pVDZ 1 3 1.2866 1.2282 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
H2POH Phosphinous acid B3LYP/cc-pVDZ 1 3 2.2469 2.1880 0.0589
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
H2POH Phosphinous acid B3LYP/6-31G* 1 3 2.2432 2.1833 0.0599
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
Be2 Beryllium diatomic B3LYP/aug-cc-pVTZ 1 2 2.0028 1.9388 0.0640
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 7 20 1.1580 1.0919 0.0661
C8H14 Bicyclo[2.2.2]octane B3LYP/aug-cc-pVTZ 4 14 1.1580 1.0919 0.0661
BH- boron monohydride anion B3LYP/cc-pVTZ 1 2 1.2693 1.2031 0.0662
HCNH HCNH B3LYP/aug-cc-pVTZ 2 3 2.1311 2.0638 0.0672
BH2- boron dihydride anion B3LYP/6-31G* 1 3 1.2902 1.2224 0.0678
BH2- boron dihydride anion B3LYP/6-31G* 1 2 1.2902 1.2224 0.0678
HCNH HCNH B3LYP/cc-pVTZ 2 3 2.1322 2.0620 0.0702
HCNH HCNH B3LYP/aug-cc-pVDZ 2 3 2.1482 2.0775 0.0707
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
SiC silicon monocarbide B3LYP/cc-pVTZ 1 2 1.7194 1.6460 0.0734
SiC silicon monocarbide B3LYP/TZVP 1 2 1.7258 1.6518 0.0740
SiC silicon monocarbide B3LYP/TZVP 1 2 1.7258 1.6518 0.0740
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
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/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
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
HCNH HCNH B3LYP/6-31G* 2 3 2.1456 2.0650 0.0806
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
HCNH HCNH B3LYP/cc-pVDZ 2 3 2.1562 2.0743 0.0818
CO Carbon monoxide B3LYP/CEP-121G* 1 2 1.2242 1.1423 0.0819
SiN+ silicon mononitride cation B3LYP/aug-cc-pVTZ 1 2 1.6785 1.5951 0.0834
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
BH- boron monohydride anion B3LYP/cc-pVDZ 1 2 1.3074 1.2229 0.0845
C12H8 biphenylene B3LYP/6-31G* 2 4 1.5086 1.4240 0.0847
C12H8 biphenylene B3LYP/6-31G* 1 3 1.5086 1.4240 0.0847
C12H8 biphenylene B3LYP/6-31G* 3 4 1.5088 1.4240 0.0848
C12H8 biphenylene B3LYP/6-31G* 1 2 1.5088 1.4240 0.0848
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
C12H8 biphenylene B3LYP/cc-pVDZ 2 4 1.5117 1.4265 0.0851
C12H8 biphenylene B3LYP/cc-pVDZ 1 3 1.5117 1.4265 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
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
C2+ carbon diatomic cation B3LYP/6-31G* 1 2 1.4097 1.3242 0.0855
C2+ carbon diatomic cation B3LYP/6-31G* 1 2 1.4097 1.3242 0.0855
NO3+ nitrogen trioxide cation B3LYP/cc-pVTZ 1 2 1.2190 1.1318 0.0873
NO3+ nitrogen trioxide cation B3LYP/cc-pVTZ 1 2 1.2191 1.1318 0.0873
NO3+ nitrogen trioxide cation B3LYP/aug-cc-pVTZ 1 2 1.2192 1.1314 0.0879
C12H8 biphenylene B3LYP/cc-pVTZ 1 3 1.5063 1.4184 0.0879
C12H8 biphenylene B3LYP/cc-pVTZ 2 4 1.5063 1.4184 0.0879
NO3+ nitrogen trioxide cation B3LYP/aug-cc-pVTZ 1 2 1.2193 1.1314 0.0879
CO Carbon monoxide B3LYP/3-21G* 1 2 1.2424 1.1535 0.0889
CO Carbon monoxide B3LYP/3-21G 1 2 1.2424 1.1535 0.0889
CO Carbon monoxide B3LYP/CEP-31G 1 2 1.2632 1.1742 0.0890
CO Carbon monoxide B3LYP/CEP-121G 1 2 1.2612 1.1693 0.0919
FNO Nitrosyl fluoride B3LYP/aug-cc-pVTZ 1 2 1.5324 1.4402 0.0922
B2 Boron diatomic B3LYP/6-31G* 1 2 1.6174 1.5239 0.0935
B2 Boron diatomic B3LYP/6-31G* 1 2 1.6174 1.5239 0.0935
B2 Boron diatomic B3LYP/6-31G* 1 2 1.6174 1.5239 0.0935
B2 Boron diatomic B3LYP/6-31G* 1 2 1.6174 1.5239 0.0935
B2 Boron diatomic B3LYP/6-31G** 1 2 1.6176 1.5239 0.0936
B2 Boron diatomic B3LYP/6-31G** 1 2 1.6176 1.5239 0.0936
FOOF Perfluoroperoxide B3LYP/aug-cc-pVTZ 1 2 1.5216 1.4272 0.0944
FOOF Perfluoroperoxide B3LYP/aug-cc-pVTZ 3 4 1.5216 1.4272 0.0944
B2 Boron diatomic B3LYP/6-31+G** 1 2 1.6201 1.5255 0.0946
B2 Boron diatomic B3LYP/6-31+G** 1 2 1.6201 1.5255 0.0946
B2 Boron diatomic B3LYP/TZVP 1 2 1.6128 1.5178 0.0950
B2 Boron diatomic B3LYP/TZVP 1 2 1.6130 1.5178 0.0952
B2 Boron diatomic B3LYP/cc-pVDZ 1 2 1.6277 1.5322 0.0955
B2 Boron diatomic B3LYP/cc-pVDZ 1 2 1.6277 1.5322 0.0955
AlH3+ aluminum trihydride cation B3LYP/aug-cc-pVTZ 1 4 1.6461 1.5506 0.0955
AlH3+ aluminum trihydride cation B3LYP/aug-cc-pVTZ 1 2 1.6461 1.5506 0.0955
AlH3+ aluminum trihydride cation B3LYP/aug-cc-pVTZ 1 2 1.6461 1.5504 0.0957
NO3+ nitrogen trioxide cation B3LYP/6-31G* 1 3 1.3238 1.2278 0.0960
NO3+ nitrogen trioxide cation B3LYP/6-31G* 1 4 1.3238 1.2278 0.0960
NO3+ nitrogen trioxide cation B3LYP/6-31G* 1 4 1.3238 1.2278 0.0960
NO3+ nitrogen trioxide cation B3LYP/6-31G* 1 3 1.3238 1.2278 0.0960
B2 Boron diatomic B3LYP/cc-pVTZ 1 2 1.6125 1.5163 0.0962
B2 Boron diatomic B3LYP/cc-pVTZ 1 2 1.6125 1.5163 0.0962
B2 Boron diatomic B3LYP/aug-cc-pVDZ 1 2 1.6276 1.5313 0.0963
B2 Boron diatomic B3LYP/aug-cc-pVDZ 1 2 1.6276 1.5313 0.0963
BH- boron monohydride anion B3LYP/6-31G* 1 2 1.3121 1.2156 0.0965
B2 Boron diatomic B3LYP/aug-cc-pVTZ 1 2 1.6126 1.5159 0.0967
B2 Boron diatomic B3LYP/aug-cc-pVTZ 1 2 1.6126 1.5159 0.0967
B2 Boron diatomic B3LYP/6-311G* 1 2 1.6159 1.5183 0.0976
B2 Boron diatomic B3LYP/6-311G* 1 2 1.6159 1.5183 0.0976
ZnCH2 Zinc methylene B3LYP/6-31G* 1 2 1.8894 1.7896 0.0998
B2 Boron diatomic B3LYP/3-21G 1 2 1.6313 1.5311 0.1001
B2 Boron diatomic B3LYP/3-21G 1 2 1.6313 1.5311 0.1001
P2+ phosphorus dimer cation B3LYP/aug-cc-pVTZ 1 2 1.9835 1.8816 0.1019
C4F4 tetrafluorcyclobutadiene B3LYP/aug-cc-pVDZ 1 4 1.4412 1.3389 0.1023
C4F4 tetrafluorcyclobutadiene B3LYP/aug-cc-pVDZ 2 3 1.4412 1.3389 0.1023
CH3OC2H5 Ethane, methoxy- B3LYP/cc-pVTZ 1 5 1.5145 1.4091 0.1054
C4F4 tetrafluorcyclobutadiene B3LYP/aug-cc-pVDZ 1 2 1.5469 1.4412 0.1057
C4F4 tetrafluorcyclobutadiene B3LYP/aug-cc-pVDZ 2 1 1.5469 1.4412 0.1057
C4F4 tetrafluorcyclobutadiene B3LYP/aug-cc-pVDZ 3 4 1.5469 1.4412 0.1057
C4H4 cyclobutadiene B3LYP/6-31G* 1 3 1.4405 1.3346 0.1059
C4H4 cyclobutadiene B3LYP/6-31G* 2 4 1.4405 1.3346 0.1059
NO3+ nitrogen trioxide cation B3LYP/aug-cc-pVTZ 1 4 1.3182 1.2105 0.1077
NO3+ nitrogen trioxide cation B3LYP/aug-cc-pVTZ 1 3 1.3182 1.2105 0.1077
C4F4 tetrafluorcyclobutadiene B3LYP/6-31G* 1 4 1.4391 1.3312 0.1079
C4F4 tetrafluorcyclobutadiene B3LYP/6-31G* 2 3 1.4391 1.3312 0.1079
HSO3 HOSO2 B3LYP/6-31G* 1 4 1.5799 1.4713 0.1085
BeN Beryllium mononitride B3LYP/cc-pVDZ 1 2 1.6064 1.4978 0.1086
AlN Aluminum nitride B3LYP/aug-cc-pVTZ 1 2 1.7999 1.6905 0.1094
C4F4 tetrafluorcyclobutadiene B3LYP/cc-pVDZ 1 4 1.4416 1.3320 0.1095
C4F4 tetrafluorcyclobutadiene B3LYP/cc-pVDZ 2 3 1.4416 1.3320 0.1095
BeN Beryllium mononitride B3LYP/cc-pVTZ 1 2 1.6000 1.4891 0.1109
BeN Beryllium mononitride B3LYP/6-31G* 1 2 1.6066 1.4951 0.1115
BeN Beryllium mononitride B3LYP/aug-cc-pVTZ 1 2 1.6020 1.4901 0.1119
B2 Boron diatomic B3LYP/aug-cc-pVTZ 1 2 1.6126 1.5002 0.1125
B2 Boron diatomic B3LYP/aug-cc-pVTZ 1 2 1.6126 1.5002 0.1125
BeN Beryllium mononitride B3LYP/aug-cc-pVDZ 1 2 1.6134 1.4990 0.1144
B2 Boron diatomic B3LYP/6-31G* 1 2 1.6404 1.5239 0.1165
B2 Boron diatomic B3LYP/6-31G** 1 2 1.6404 1.5239 0.1165
B2 Boron diatomic B3LYP/6-31G* 1 2 1.6404 1.5239 0.1165
B2 Boron diatomic B3LYP/6-31G* 1 2 1.6407 1.5239 0.1168
B2 Boron diatomic B3LYP/6-31G** 1 2 1.6407 1.5239 0.1168
B2 Boron diatomic B3LYP/6-31G* 1 2 1.6407 1.5239 0.1168
AlN Aluminum nitride B3LYP/6-31G* 1 2 1.8018 1.6831 0.1187
B2 Boron diatomic B3LYP/6-31+G** 1 2 1.6448 1.5255 0.1193
B2 Boron diatomic B3LYP/TZVP 1 2 1.6376 1.5178 0.1197
B2 Boron diatomic B3LYP/TZVP 1 2 1.6376 1.5178 0.1197
B2 Boron diatomic B3LYP/6-31+G** 1 2 1.6452 1.5255 0.1197
B2 Boron diatomic B3LYP/cc-pVTZ 1 2 1.6361 1.5163 0.1198
B2 Boron diatomic B3LYP/cc-pVDZ 1 2 1.6521 1.5322 0.1198
B2 Boron diatomic B3LYP/cc-pVTZ 1 2 1.6364 1.5163 0.1201
B2 Boron diatomic B3LYP/3-21G 1 2 1.6513 1.5311 0.1202
B2 Boron diatomic B3LYP/aug-cc-pVTZ 1 2 1.6361 1.5159 0.1203
B2 Boron diatomic B3LYP/cc-pVDZ 1 2 1.6525 1.5322 0.1203
B2 Boron diatomic B3LYP/aug-cc-pVTZ 1 2 1.6364 1.5159 0.1205
B2 Boron diatomic B3LYP/3-21G 1 2 1.6518 1.5311 0.1207
B2 Boron diatomic B3LYP/aug-cc-pVDZ 1 2 1.6526 1.5313 0.1213
B2 Boron diatomic B3LYP/6-311G* 1 2 1.6396 1.5183 0.1213
B2 Boron diatomic B3LYP/6-311G* 1 2 1.6399 1.5183 0.1216
B2 Boron diatomic B3LYP/aug-cc-pVDZ 1 2 1.6531 1.5313 0.1218
C6H6 Fulvene B3LYP/cc-pVTZ 1 3 1.4707 1.3488 0.1220
C4F4 tetrafluorcyclobutadiene B3LYP/6-31G* 1 2 1.5628 1.4391 0.1237
C4F4 tetrafluorcyclobutadiene B3LYP/6-31G* 2 1 1.5628 1.4391 0.1237
C4F4 tetrafluorcyclobutadiene B3LYP/6-31G* 3 4 1.5628 1.4391 0.1237
NeH neon hydrogen B3LYP/6-31+G** 1 2 3.4002 3.2711 0.1291
ZnCH2 Zinc methylene B3LYP/6-31G* 1 2 1.9201 1.7896 0.1305
C4F4 tetrafluorcyclobutadiene B3LYP/cc-pVDZ 1 2 1.5737 1.4416 0.1321
C4F4 tetrafluorcyclobutadiene B3LYP/cc-pVDZ 2 1 1.5737 1.4416 0.1321
C4F4 tetrafluorcyclobutadiene B3LYP/cc-pVDZ 3 4 1.5737 1.4416 0.1321
C6H6 Fulvene B3LYP/cc-pVTZ 5 6 1.4720 1.3381 0.1339
B2 Boron diatomic B3LYP/aug-cc-pVTZ 1 2 1.6361 1.5002 0.1360
B2 Boron diatomic B3LYP/aug-cc-pVTZ 1 2 1.6364 1.5002 0.1363
SF2- sulfur difluoride anion B3LYP/6-31G* 1 2 1.8426 1.7058 0.1368
NH3NH3 Ammonia Dimer B3LYP/6-31G* 1 3 2.4192 2.2812 0.1380
NH3NH3 Ammonia Dimer B3LYP/6-31G* 1 3 2.4192 2.2812 0.1380
BrONO Bromine nitrite B3LYP/aug-cc-pVTZ 2 3 1.5029 1.3638 0.1391
LiO- lithium oxide anion B3LYP/6-31G* 1 2 1.7547 1.6152 0.1395
GaN Gallium mononitride B3LYP/cc-pVTZ 1 2 1.8615 1.7207 0.1408
GaN Gallium mononitride B3LYP/aug-cc-pVTZ 1 2 1.8636 1.7200 0.1436
SF2- sulfur difluoride anion B3LYP/cc-pVDZ 1 2 1.8706 1.7259 0.1447
GaN Gallium mononitride B3LYP/cc-pVDZ 1 2 1.8752 1.7286 0.1466
GaN Gallium mononitride B3LYP/aug-cc-pVDZ 1 2 1.8858 1.7368 0.1490
GaN Gallium mononitride B3LYP/6-31G* 1 2 1.8799 1.7299 0.1500
LiO- lithium oxide anion B3LYP/aug-cc-pVTZ 1 2 1.7492 1.5976 0.1516
SF2- sulfur difluoride anion B3LYP/cc-pVTZ 1 2 1.8548 1.6843 0.1705
C6H8 trans-2,3,4-Hexatriene B3LYP/6-31G* 1 2 1.2705 1.0984 0.1721
SF2- sulfur difluoride anion B3LYP/aug-cc-pVDZ 1 2 1.8861 1.7110 0.1751
C5H8 Cyclopentene B3LYP/6-31+G** 4 5 1.5137 1.3382 0.1754
C2H3+ vinyl cation B3LYP/6-31G* 1 2 1.2890 1.1036 0.1854
SF2- sulfur difluoride anion B3LYP/aug-cc-pVTZ 1 2 1.8622 1.6764 0.1858
C2H5+ Ethyl cation B3LYP/aug-cc-pVTZ 1 2 1.3189 1.1317 0.1871
C2H3+ vinyl cation B3LYP/aug-cc-pVTZ 1 2 1.2871 1.0993 0.1878
NF3- Nitrogen trifluoride anion B3LYP/6-31G* 1 2 1.6296 1.4277 0.2019
NF3- Nitrogen trifluoride anion B3LYP/6-31G* 1 3 1.6296 1.4277 0.2019
NH3NH3 Ammonia Dimer B3LYP/TZVP 1 3 2.4973 2.2903 0.2070
Si2 Silicon diatomic B3LYP/aug-cc-pVTZ 1 2 2.2725 2.0608 0.2117
CBr2F2 Methane, dibromodifluoro- B3LYP/cc-pVDZ 1 4 1.3342 1.1187 0.2155
CBr2F2 Methane, dibromodifluoro- B3LYP/cc-pVDZ 1 4 1.3342 1.1187 0.2155
Si2 Silicon diatomic B3LYP/6-31G* 1 2 2.2865 2.0680 0.2185
C6H8 trans-2,3,4-Hexatriene B3LYP/6-31G* 1 3 1.3212 1.0984 0.2227
CBr2F2 Methane, dibromodifluoro- B3LYP/6-31G* 1 4 1.3324 1.1088 0.2236
CBr2F2 Methane, dibromodifluoro- B3LYP/6-31G* 1 4 1.3324 1.1087 0.2237
CBr2F2 Methane, dibromodifluoro- B3LYP/cc-pVTZ 1 4 1.3308 1.1051 0.2257
CBr2F2 Methane, dibromodifluoro- B3LYP/cc-pVTZ 1 4 1.3308 1.1050 0.2258
H2OH2O water dimer B3LYP/6-31G* 1 3 2.1613 1.9354 0.2260
CBr2F2 Methane, dibromodifluoro- B3LYP/aug-cc-pVTZ 1 4 1.3331 1.1038 0.2292
CBr2F2 Methane, dibromodifluoro- B3LYP/aug-cc-pVDZ 1 4 1.3433 1.1112 0.2321
CBr2F2 Methane, dibromodifluoro- B3LYP/aug-cc-pVDZ 1 4 1.3433 1.1112 0.2321
CH2CHCH2CH3 1-Butene B3LYP/cc-pVTZ 3 4 1.3265 1.0907 0.2359
SF2- sulfur difluoride anion B3LYP/6-31G* 1 3 2.0888 1.8430 0.2458
NF3- Nitrogen trifluoride anion B3LYP/aug-cc-pVTZ 1 2 1.6344 1.3731 0.2614
NF3- Nitrogen trifluoride anion B3LYP/aug-cc-pVTZ 1 3 1.6344 1.3730 0.2614
B2+ Boron diatomic cation B3LYP/aug-cc-pVTZ 1 2 1.8205 1.5385 0.2819
SF2- sulfur difluoride anion B3LYP/cc-pVDZ 1 3 2.1610 1.8708 0.2902
SF2- sulfur difluoride anion B3LYP/cc-pVTZ 1 3 2.1515 1.8553 0.2962
NeH neon hydrogen B3LYP/aug-cc-pVDZ 1 2 3.8021 3.5000 0.3021
SF2- sulfur difluoride anion B3LYP/aug-cc-pVTZ 1 3 2.1653 1.8629 0.3024
SF2- sulfur difluoride anion B3LYP/aug-cc-pVDZ 1 3 2.1964 1.8862 0.3102
AlH3+ aluminum trihydride cation B3LYP/6-31G* 1 2 1.9756 1.6482 0.3275
Be2 Beryllium diatomic B3LYP/TZVP 1 2 2.3626 2.0057 0.3569
ONNO NO dimer B3LYP/aug-cc-pVTZ 1 2 1.9679 1.5887 0.3792
C6H8 trans-2,3,4-Hexatriene B3LYP/cc-pVDZ 5 11 1.5048 1.1048 0.3999
C6H8 trans-2,3,4-Hexatriene B3LYP/cc-pVTZ 5 11 1.5009 1.0935 0.4074
C6H8 trans-2,3,4-Hexatriene B3LYP/6-31G* 5 11 1.5068 1.0985 0.4083
Ne2 Neon dimer B3LYP/aug-cc-pVTZ 1 2 3.1176 2.7075 0.4101
HCNH HCNH B3LYP/aug-cc-pVTZ 3 4 2.9579 2.5346 0.4233
HCNH HCNH B3LYP/cc-pVTZ 3 4 2.9542 2.5306 0.4236
CH3CHClCH3 Propane, 2-chloro- B3LYP/cc-pVTZ 2 3 1.5171 1.0927 0.4245
CH3CHClCH3 Propane, 2-chloro- B3LYP/aug-cc-pVTZ 2 3 1.5166 1.0922 0.4245
CH3CHClCH3 Propane, 2-chloro- B3LYP/6-31G* 2 3 1.5228 1.0974 0.4254
CH3CHClCH3 Propane, 2-chloro- B3LYP/6-31+G** 2 3 1.5228 1.0968 0.4260
HCNH HCNH B3LYP/6-31G* 3 4 2.9589 2.5329 0.4260
CH3CHClCH3 Propane, 2-chloro- B3LYP/aug-cc-pVTZ 2 4 1.5166 1.0885 0.4282
CH3CHClCH3 Propane, 2-chloro- B3LYP/cc-pVTZ 2 4 1.5171 1.0884 0.4287
CH3CHClCH3 Propane, 2-chloro- B3LYP/6-31G* 2 4 1.5228 1.0935 0.4293
CH3CHClCH3 Propane, 2-chloro- B3LYP/6-31+G** 2 4 1.5228 1.0929 0.4299
HCNH HCNH B3LYP/aug-cc-pVDZ 3 4 2.9725 2.5346 0.4379
HCNH HCNH B3LYP/cc-pVDZ 3 4 2.9702 2.5306 0.4395
CH2CHCH2CH3 1-Butene B3LYP/cc-pVTZ 1 2 1.5340 1.0872 0.4469
AlH3+ aluminum trihydride cation B3LYP/aug-cc-pVTZ 1 2 2.0027 1.5506 0.4521
AlH3+ aluminum trihydride cation B3LYP/aug-cc-pVTZ 1 2 2.0027 1.5504 0.4523
Be2 Beryllium diatomic B3LYP/cc-pVTZ 1 2 2.4834 2.0035 0.4799
Be2 Beryllium diatomic B3LYP/aug-cc-pVDZ 1 2 2.5027 2.0144 0.4883
Be2 Beryllium diatomic B3LYP/cc-pVDZ 1 2 2.5082 2.0144 0.4938
Be2 Beryllium diatomic B3LYP/cc-pVDZ 1 2 2.5082 2.0144 0.4938
NF3- Nitrogen trifluoride anion B3LYP/6-31G* 1 4 2.1278 1.6296 0.4982
ClOO chloroperoxy radical B3LYP/aug-cc-pVTZ 1 2 2.2639 1.7644 0.4995
Be2 Beryllium diatomic B3LYP/6-31G* 1 2 2.5135 2.0069 0.5066
Be2 Beryllium diatomic B3LYP/6-31G* 1 2 2.5135 2.0066 0.5069
C2H6+ ethane cation B3LYP/6-31G* 1 2 1.9638 1.4440 0.5198
C2H6+ ethane cation B3LYP/6-31G* 1 2 1.9638 1.4407 0.5231
Al2 Aluminum diatomic B3LYP/aug-cc-pVTZ 1 2 3.0503 2.5205 0.5297
C2H6+ ethane cation B3LYP/aug-cc-pVTZ 1 2 1.9702 1.4369 0.5332
Be2 Beryllium diatomic B3LYP/aug-cc-pVTZ 1 2 2.4823 1.9388 0.5435
Be2 Beryllium diatomic B3LYP/aug-cc-pVTZ 1 2 2.4823 1.9388 0.5435
Al2 Aluminum diatomic B3LYP/6-31G* 1 2 3.0655 2.5137 0.5518
CBr2F2 Methane, dibromodifluoro- B3LYP/aug-cc-pVDZ 1 3 1.9547 1.3623 0.5924
CBr2F2 Methane, dibromodifluoro- B3LYP/aug-cc-pVDZ 1 3 1.9547 1.3621 0.5926
CBr2F2 Methane, dibromodifluoro- B3LYP/6-31G* 1 3 1.9576 1.3624 0.5952
CBr2F2 Methane, dibromodifluoro- B3LYP/6-31G* 1 3 1.9576 1.3622 0.5954
CBr2F2 Methane, dibromodifluoro- B3LYP/aug-cc-pVTZ 1 3 1.9550 1.3569 0.5980
CBr2F2 Methane, dibromodifluoro- B3LYP/cc-pVTZ 1 3 1.9566 1.3573 0.5994
CBr2F2 Methane, dibromodifluoro- B3LYP/cc-pVTZ 1 3 1.9566 1.3571 0.5995
CBr2F2 Methane, dibromodifluoro- B3LYP/cc-pVDZ 1 3 1.9632 1.3624 0.6007
CBr2F2 Methane, dibromodifluoro- B3LYP/cc-pVDZ 1 3 1.9632 1.3623 0.6009
NH2CH2CH2CH3 1-Propanamine B3LYP/aug-cc-pVTZ 12 13 1.6278 1.0129 0.6149
NH2CH2CH2CH3 1-Propanamine B3LYP/aug-cc-pVTZ 6 7 1.7613 1.0942 0.6671
NH2CH2CH2CH3 1-Propanamine B3LYP/aug-cc-pVTZ 5 7 1.7614 1.0942 0.6672
CBr2F2 Methane, dibromodifluoro- B3LYP/aug-cc-pVTZ 1 5 2.0496 1.3305 0.7191
CBr2F2 Methane, dibromodifluoro- B3LYP/aug-cc-pVTZ 1 5 2.0501 1.3305 0.7196
HClO3 Chloric Acid B3LYP/6-31G* 1 3 2.2074 1.4854 0.7220
CBr2F2 Methane, dibromodifluoro- B3LYP/6-31G* 1 5 2.0545 1.3323 0.7222
CBr2F2 Methane, dibromodifluoro- B3LYP/6-31G* 1 5 2.0550 1.3323 0.7228
CBr2F2 Methane, dibromodifluoro- B3LYP/aug-cc-pVDZ 1 2 1.9547 1.2180 0.7367
CBr2F2 Methane, dibromodifluoro- B3LYP/aug-cc-pVDZ 1 2 1.9547 1.2177 0.7370
CBr2F2 Methane, dibromodifluoro- B3LYP/6-31G* 1 2 1.9576 1.2160 0.7416
CBr2F2 Methane, dibromodifluoro- B3LYP/6-31G* 1 2 1.9576 1.2157 0.7419
CBr2F2 Methane, dibromodifluoro- B3LYP/aug-cc-pVTZ 1 2 1.9550 1.2108 0.7442
CBr2F2 Methane, dibromodifluoro- B3LYP/cc-pVTZ 1 2 1.9566 1.2094 0.7472
CBr2F2 Methane, dibromodifluoro- B3LYP/cc-pVTZ 1 2 1.9566 1.2093 0.7474
CBr2F2 Methane, dibromodifluoro- B3LYP/cc-pVDZ 1 2 1.9632 1.2141 0.7491
CBr2F2 Methane, dibromodifluoro- B3LYP/cc-pVDZ 1 2 1.9632 1.2139 0.7492
C2H3+ vinyl cation B3LYP/6-31G* 1 3 2.0669 1.2890 0.7779
C5H8 Cyclopentene B3LYP/6-31+G** 1 3 2.4009 1.5534 0.8475
C2H6O2 1,2-Ethanediol B3LYP/6-31G* 1 9 1.9507 1.1008 0.8498
C5H8 Cyclopentene B3LYP/6-31+G** 3 5 2.3665 1.5136 0.8529
C5H8 Cyclopentene B3LYP/6-31+G** 2 4 2.3665 1.5136 0.8529
C2H6O2 1,2-Ethanediol B3LYP/aug-cc-pVTZ 1 9 1.9626 1.0952 0.8673
CH3CHClCH3 Propane, 2-chloro- B3LYP/aug-cc-pVDZ 1 2 2.7499 1.8482 0.9017
CH3CHClCH3 Propane, 2-chloro- B3LYP/cc-pVDZ 1 2 2.7484 1.8453 0.9031
CH3CHClCH3 Propane, 2-chloro- B3LYP/6-31G* 1 2 2.7476 1.8418 0.9057
C2H6O2 1,2-Ethanediol B3LYP/6-31G* 2 3 2.3676 1.4224 0.9452
C2H6O2 1,2-Ethanediol B3LYP/6-31G* 1 4 2.3676 1.4224 0.9452
C2H6O2 1,2-Ethanediol B3LYP/aug-cc-pVTZ 1 4 2.3674 1.4208 0.9467
C2H6O2 1,2-Ethanediol B3LYP/aug-cc-pVTZ 2 3 2.3674 1.4208 0.9467
CH2OOH CH2OOH B3LYP/aug-cc-pVTZ 2 3 2.4168 1.4582 0.9586
CH3CHCHCH3 2-Butene, (Z)- B3LYP/cc-pVTZ 4 11 2.0671 1.0935 0.9736
C12H8 biphenylene B3LYP/6-31G* 3 7 2.3675 1.3730 0.9945
CH3CHCHCH3 2-Butene, (Z)- B3LYP/cc-pVTZ 2 4 2.5435 1.4986 1.0449
CH3CHCHCH3 2-Butene, (Z)- B3LYP/cc-pVTZ 1 3 2.5435 1.4986 1.0449
CH3CHCHCH3 2-Butene, (Z)- B3LYP/cc-pVTZ 3 7 2.1453 1.0883 1.0570
C5H8 Cyclopentene B3LYP/6-31+G** 4 10 2.1539 1.0864 1.0675
CH3CHCHCH3 2-Butene, (Z)- B3LYP/cc-pVTZ 3 10 2.1691 1.0935 1.0757
C12H8 biphenylene B3LYP/6-31G* 1 8 2.4496 1.3730 1.0766
C5H8 Cyclopentene B3LYP/6-31+G** 3 9 2.1887 1.1005 1.0882
C6H8 trans-2,3,4-Hexatriene B3LYP/6-31G* 5 7 2.2189 1.0984 1.1204
C2H6O2 1,2-Ethanediol B3LYP/aug-cc-pVTZ 3 5 2.0897 0.9593 1.1304
C2H6O2 1,2-Ethanediol B3LYP/6-31G* 3 5 2.0997 0.9683 1.1314
C6H8 trans-2,3,4-Hexatriene B3LYP/6-31G* 1 9 2.6633 1.5068 1.1565
C5H8 Cyclopentene B3LYP/6-31+G** 5 11 2.2934 1.0864 1.2070
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
C3H4 cyclopropene B3LYP/cc-pVTZ 1 7 2.4826 1.0881 1.3945
C3H4 cyclopropene B3LYP/cc-pVTZ 1 6 2.4826 1.0881 1.3945
C12H8 biphenylene B3LYP/6-31G* 2 5 2.7687 1.3730 1.3957
NH2CH2CH2CH3 1-Propanamine B3LYP/aug-cc-pVTZ 8 10 2.5036 1.0931 1.4104
C6H8 trans-2,3,4-Hexatriene B3LYP/6-31G* 1 4 2.5917 1.0932 1.4984
C12H8 biphenylene B3LYP/6-31G* 9 12 2.8900 1.3899 1.5001
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
HClO3 Chloric Acid B3LYP/6-31G* 2 5 2.5712 0.9827 1.5885
C2H6O2 1,2-Ethanediol B3LYP/6-31G* 4 6 2.5944 0.9683 1.6262
C2H6O2 1,2-Ethanediol B3LYP/aug-cc-pVTZ 4 6 2.6007 0.9593 1.6414
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
C3H6O Oxetane B3LYP/6-31G* 1 7 2.8532 1.0980 1.7552
C3H6O Oxetane B3LYP/6-31G* 2 9 2.8532 1.0980 1.7552
C3H6O Oxetane B3LYP/aug-cc-pVTZ 1 7 2.8496 1.0930 1.7567
C3H6O Oxetane B3LYP/aug-cc-pVTZ 2 9 2.8496 1.0930 1.7567
CH3CHCHCH3 2-Butene, (Z)- B3LYP/cc-pVTZ 1 2 3.1725 1.3314 1.8411
C5H8 Cyclopentene B3LYP/6-31+G** 3 12 3.0148 1.0968 1.9180
NH2CH2CH2CH3 1-Propanamine B3LYP/aug-cc-pVTZ 11 13 2.9335 1.0129 1.9205
NH2CH2CH2CH3 1-Propanamine B3LYP/aug-cc-pVTZ 9 10 3.0540 1.0931 1.9609
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 2 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 1 9 3.0805 1.0958 1.9847
C5H6 1,3-Cyclopentadiene B3LYP/cc-pVTZ 1 9 3.0805 1.0958 1.9847
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