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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.
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* 2 10 1.0992 2.7567 -1.6575
C2H8N2 Ethylenediamine B3LYP/6-31G* 1 11 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 1 2 1.4416 1.5736 -0.1321
C4F4 tetrafluorcyclobutadiene B3LYP/cc-pVDZ 2 1 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 1 2 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 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 1 5 1.0843 1.1390 -0.0547
C2H6+ ethane cation B3LYP/aug-cc-pVTZ 2 7 1.0843 1.1390 -0.0547
C2H6+ ethane cation B3LYP/aug-cc-pVTZ 1 4 1.0843 1.1390 -0.0547
C2H6+ ethane cation B3LYP/aug-cc-pVTZ 2 8 1.0843 1.1390 -0.0547
C2H6+ ethane cation B3LYP/6-31G* 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* 1 5 1.0895 1.1437 -0.0542
C2H6+ ethane cation B3LYP/6-31G* 2 7 1.0895 1.1437 -0.0542
C2 Carbon diatomic B3LYP/aug-cc-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
NeH neon hydrogen B3LYP/TZVP 1 2 3.4502 3.5000 -0.0498
H2POH Phosphinous acid B3LYP/aug-cc-pVDZ 2 5 2.3748 2.4246 -0.0498
CaCO3 Calcium Carbonate B3LYP/STO-3G 1 4 1.3734 1.4231 -0.0496
H2POH Phosphinous acid B3LYP/aug-cc-pVDZ 1 3 2.2200 2.2693 -0.0493
BrONO Bromine nitrite B3LYP/aug-cc-pVTZ 1 2 1.8360 1.8851 -0.0490
H2POH Phosphinous acid B3LYP/aug-cc-pV(T+d)Z 1 3 2.1908 2.2395 -0.0488
BH2- boron dihydride anion B3LYP/cc-pVTZ 1 2 1.2060 1.2540 -0.0480
BH2- boron dihydride anion B3LYP/cc-pVTZ 1 3 1.2060 1.2540 -0.0480
Li2+ lithium diatomic cation B3LYP/aug-cc-pVTZ 1 2 3.0709 3.1187 -0.0478
AlH3+ aluminum trihydride cation B3LYP/aug-cc-pVTZ 1 3 1.6461 1.6934 -0.0473
AlH3+ aluminum trihydride cation B3LYP/aug-cc-pVTZ 1 4 1.6461 1.6934 -0.0473
HCCl Chloromethylene B3LYP/6-31G* 1 2 1.6803 1.7276 -0.0473
BH2- boron dihydride anion B3LYP/TZVP 1 3 1.2055 1.2527 -0.0472
BH2- boron dihydride anion B3LYP/TZVP 1 2 1.2055 1.2527 -0.0472
H2POH Phosphinous acid B3LYP/cc-pVDZ 2 5 2.3852 2.4323 -0.0471
CHBr bromomethylene B3LYP/aug-cc-pVTZ 1 2 1.8184 1.8655 -0.0471
BC- boron monocarbide anion B3LYP/aug-cc-pVTZ 1 2 1.3779 1.4246 -0.0467
H2POH Phosphinous acid B3LYP/6-31G* 2 5 2.3681 2.4148 -0.0467
Mg(OH)2 Magnesium dihydroxide B3LYP/6-31G* 1 2 1.7579 1.8045 -0.0465
Mg(OH)2 Magnesium dihydroxide B3LYP/6-31G* 1 3 1.7579 1.8045 -0.0465
H2POH Phosphinous acid B3LYP/TZVP 2 5 2.3622 2.4081 -0.0460
BF- Boron monofluoride anion B3LYP/aug-cc-pVTZ 1 2 1.3109 1.3564 -0.0455
H2POH Phosphinous acid B3LYP/aug-cc-pVTZ 2 5 2.3498 2.3950 -0.0452
H2POH Phosphinous acid B3LYP/aug-cc-pV(T+d)Z 2 5 2.3427 2.3879 -0.0452
LiO+ lithium oxide cation B3LYP/aug-cc-pVTZ 1 2 2.0754 2.1205 -0.0451
H2POH Phosphinous acid B3LYP/cc-pV(T+d)Z 2 5 2.3456 2.3905 -0.0449
CH2 Methylene B3LYP/cc-pVTZ 1 3 1.0657 1.1104 -0.0448
CH2 Methylene B3LYP/cc-pVTZ 1 2 1.0657 1.1104 -0.0448
H2POH Phosphinous acid B3LYP/cc-pVTZ 2 5 2.3527 2.3970 -0.0443
Mg2+ magnesium dimer cation B3LYP/aug-cc-pVTZ 1 2 3.0640 3.1075 -0.0434
HCCl Chloromethylene B3LYP/cc-pVDZ 1 2 1.6828 1.7262 -0.0434
BO2 Boron dioxide B3LYP/aug-cc-pVTZ 1 3 1.2625 1.3047 -0.0422
HNO2 Nitrous acid B3LYP/cc-pVTZ 2 3 1.3912 1.4334 -0.0422
HSO3 HOSO2 B3LYP/6-31G* 1 2 1.6246 1.6665 -0.0418
SiH2 silicon dihydride B3LYP/cc-pVDZ 1 3 1.4991 1.5409 -0.0418
SiH2 silicon dihydride B3LYP/cc-pVDZ 1 2 1.4991 1.5409 -0.0418
HCCl Chloromethylene B3LYP/cc-pVTZ 1 2 1.6650 1.7064 -0.0415
LiH- lithium hydride anion B3LYP/aug-cc-pVTZ 1 2 1.6648 1.7060 -0.0412
SiH2 silicon dihydride B3LYP/aug-cc-pVDZ 1 3 1.4974 1.5385 -0.0411
SiH2 silicon dihydride B3LYP/aug-cc-pVDZ 1 2 1.4974 1.5385 -0.0411
SiH2 silicon dihydride B3LYP/TZVP 1 3 1.4905 1.5310 -0.0405
SiH2 silicon dihydride B3LYP/TZVP 1 2 1.4905 1.5310 -0.0405
SiH2 silicon dihydride B3LYP/TZVP 1 2 1.4907 1.5310 -0.0403
SiH2 silicon dihydride B3LYP/TZVP 1 3 1.4907 1.5310 -0.0403
SiH2 silicon dihydride B3LYP/6-31+G** 1 2 1.4893 1.5295 -0.0402
SiH2 silicon dihydride B3LYP/6-31+G** 1 3 1.4893 1.5295 -0.0402
HCCl Chloromethylene B3LYP/aug-cc-pVTZ 1 2 1.6642 1.7041 -0.0399
LiCl- lithium chloride anion B3LYP/aug-cc-pVTZ 1 2 2.1248 2.1645 -0.0396
HCF Fluoromethylene B3LYP/6-31G* 1 2 1.0928 1.1322 -0.0394
BH2- boron dihydride anion B3LYP/aug-cc-pVDZ 1 2 1.2099 1.2492 -0.0393
BH2- boron dihydride anion B3LYP/aug-cc-pVDZ 1 3 1.2099 1.2492 -0.0393
SiH2 silicon dihydride B3LYP/cc-pVTZ 1 2 1.4870 1.5262 -0.0392
SiH2 silicon dihydride B3LYP/cc-pVTZ 1 3 1.4870 1.5262 -0.0392
SiH2 silicon dihydride B3LYP/6-31G* 1 2 1.4917 1.5306 -0.0389
SiH2 silicon dihydride B3LYP/6-31G* 1 2 1.4917 1.5306 -0.0389
SiH2 silicon dihydride B3LYP/6-31G* 1 3 1.4917 1.5306 -0.0389
SiH2 silicon dihydride B3LYP/6-31G* 1 3 1.4917 1.5306 -0.0389
CH Methylidyne B3LYP/6-31G* 1 2 1.0948 1.1336 -0.0388
CH3OO+ methylperoxy cation B3LYP/aug-cc-pVTZ 1 2 1.5128 1.5515 -0.0387
HCCl Chloromethylene B3LYP/aug-cc-pVDZ 1 2 1.6816 1.7201 -0.0385
SiH2 silicon dihydride B3LYP/aug-cc-pV(T+d)Z 1 3 1.4837 1.5221 -0.0384
SiH2 silicon dihydride B3LYP/aug-cc-pV(T+d)Z 1 2 1.4837 1.5221 -0.0384
SiH2 silicon dihydride B3LYP/cc-pV(T+d)Z 1 3 1.4838 1.5221 -0.0383
SiH2 silicon dihydride B3LYP/cc-pV(T+d)Z 1 2 1.4838 1.5221 -0.0383
HCS- Thioformyl anion B3LYP/6-31G* 1 2 1.0997 1.1376 -0.0379
SiH2 silicon dihydride B3LYP/aug-cc-pVTZ 1 2 1.4870 1.5245 -0.0375
SiH2 silicon dihydride B3LYP/aug-cc-pVTZ 1 3 1.4870 1.5245 -0.0375
C2H3+ vinyl cation B3LYP/6-31G* 2 3 1.2257 1.2632 -0.0375
CH2 Methylene B3LYP/6-31G* 1 2 1.0821 1.1194 -0.0373
CH2 Methylene B3LYP/6-31G* 1 2 1.0821 1.1194 -0.0373
CH2 Methylene B3LYP/6-31G* 1 2 1.0821 1.1194 -0.0373
CH2 Methylene B3LYP/6-31G* 1 2 1.0821 1.1194 -0.0373
CH2 Methylene B3LYP/6-31G* 1 3 1.0821 1.1194 -0.0373
CH2 Methylene B3LYP/6-31G* 1 3 1.0821 1.1194 -0.0373
CH2 Methylene B3LYP/6-31G* 1 3 1.0821 1.1194 -0.0373
CH2 Methylene B3LYP/6-31G* 1 3 1.0821 1.1194 -0.0373
LiO+ lithium oxide cation B3LYP/aug-cc-pVTZ 1 2 2.0834 2.1205 -0.0371
CF- carbon monofluoride anion B3LYP/aug-cc-pVTZ 1 2 1.3797 1.4167 -0.0370
S2Cl2 Disulfur dichloride B3LYP/aug-cc-pVTZ 1 2 1.9632 1.9996 -0.0364
LiN Lithium Nitride B3LYP/6-31G* 1 2 1.8519 1.8879 -0.0360
LiN Lithium Nitride B3LYP/aug-cc-pVTZ 1 2 1.8358 1.8717 -0.0360
BH2- boron dihydride anion B3LYP/aug-cc-pVTZ 1 2 1.1972 1.2332 -0.0359
BH2- boron dihydride anion B3LYP/aug-cc-pVTZ 1 3 1.1972 1.2332 -0.0359
CH2 Methylene B3LYP/cc-pVDZ 1 3 1.0911 1.1270 -0.0359
CH2 Methylene B3LYP/cc-pVDZ 1 2 1.0911 1.1270 -0.0359
C2H3+ vinyl cation B3LYP/aug-cc-pVTZ 2 3 1.2174 1.2528 -0.0353
HCF Fluoromethylene B3LYP/cc-pVTZ 1 2 1.0887 1.1238 -0.0351
NCl nitrogen monochloride B3LYP/6-31G* 1 2 1.6204 1.6552 -0.0348
HCF Fluoromethylene B3LYP/6-31+G** 1 2 1.0911 1.1256 -0.0345
C2H5+ Ethyl cation B3LYP/aug-cc-pVTZ 2 3 1.3766 1.4105 -0.0339
CH2 Methylene B3LYP/TZVP 1 3 1.0786 1.1123 -0.0336
CH2 Methylene B3LYP/TZVP 1 2 1.0786 1.1123 -0.0336
CH2 Methylene B3LYP/TZVP 1 2 1.0787 1.1123 -0.0336
CH2 Methylene B3LYP/TZVP 1 3 1.0787 1.1123 -0.0336
CH2 Methylene B3LYP/aug-cc-pVDZ 1 2 1.0879 1.1210 -0.0331
CH2 Methylene B3LYP/aug-cc-pVDZ 1 3 1.0879 1.1210 -0.0331
N2O+ Nitrous oxide cation B3LYP/aug-cc-pVTZ 2 3 1.1870 1.2200 -0.0331
CH2 Methylene B3LYP/cc-pVTZ 1 2 1.0775 1.1104 -0.0330
CH2 Methylene B3LYP/cc-pVTZ 1 2 1.0775 1.1104 -0.0330
CH2 Methylene B3LYP/cc-pVTZ 1 3 1.0775 1.1104 -0.0330
CH2 Methylene B3LYP/cc-pVTZ 1 3 1.0775 1.1104 -0.0330
HCF Fluoromethylene B3LYP/aug-cc-pVTZ 1 2 1.0881 1.1200 -0.0318
AlCl- aluminum monochloride anion B3LYP/aug-cc-pVTZ 1 2 2.3041 2.3355 -0.0314
ZnCH2 Zinc methylene B3LYP/6-31G* 1 2 1.8894 1.9205 -0.0311
HO2+ Hydroperoxy cation B3LYP/6-31G* 1 2 1.2058 1.2366 -0.0308
HCCl Chloromethylene B3LYP/6-31G* 1 3 1.0872 1.1180 -0.0308
HO2+ Hydroperoxy cation B3LYP/6-31G* 1 2 1.2058 1.2366 -0.0307
ClO- chlorine monoxide anion B3LYP/aug-cc-pVTZ 1 2 1.7062 1.7366 -0.0304
CH2 Methylene B3LYP/aug-cc-pVTZ 1 3 1.0772 1.1075 -0.0303
CH2 Methylene B3LYP/aug-cc-pVTZ 1 3 1.0772 1.1075 -0.0303
CH2 Methylene B3LYP/aug-cc-pVTZ 1 2 1.0772 1.1075 -0.0303
CH2 Methylene B3LYP/aug-cc-pVTZ 1 2 1.0772 1.1075 -0.0303
ClOOCl Dichlorine dioxide B3LYP/aug-cc-pVTZ 1 2 1.3599 1.3900 -0.0301
HPO+ HPO cation B3LYP/aug-cc-pVTZ 1 2 1.4713 1.5014 -0.0301
FSSF Difluorodisulfane B3LYP/aug-cc-pVTZ 1 2 1.9191 1.9488 -0.0297
LiO+ lithium oxide cation B3LYP/aug-cc-pVTZ 1 2 2.0754 2.1048 -0.0294
BeH- berylium monohydride anion B3LYP/aug-cc-pVTZ 1 2 1.4119 1.4413 -0.0294
NaH- sodium hydride anion B3LYP/aug-cc-pVTZ 1 2 2.0000 2.0288 -0.0288
CHBr bromomethylene B3LYP/6-31G* 1 3 1.0877 1.1165 -0.0288
Ge2 Germanium dimer B3LYP/6-31G* 1 2 2.3841 2.4128 -0.0287
HCCl Chloromethylene B3LYP/cc-pVDZ 1 3 1.0969 1.1250 -0.0281
CaH2 Calcium Hydride B3LYP/6-311+G(3df,2p) 1 2 2.0196 2.0476 -0.0280
CaH2 Calcium Hydride B3LYP/6-311+G(3df,2p) 1 3 2.0196 2.0476 -0.0280
NS- nitrogen sulfide anion B3LYP/aug-cc-pVDZ 1 2 1.5981 1.6259 -0.0278
NS- nitrogen sulfide anion B3LYP/aug-cc-pVTZ 1 2 1.5716 1.5993 -0.0277
Ne2 Neon dimer B3LYP/6-31G* 1 2 2.4783 2.5060 -0.0277
ZnCH2 Zinc methylene B3LYP/6-31G* 2 3 1.0803 1.1080 -0.0277
ZnCH2 Zinc methylene B3LYP/6-31G* 2 4 1.0803 1.1080 -0.0277
BC+ boron monocarbide cation B3LYP/aug-cc-pVTZ 1 2 1.5163 1.5440 -0.0277
CH Methylidyne B3LYP/aug-cc-pVTZ 1 2 1.0932 1.1207 -0.0275
C2H4+ Ethylene cation B3LYP/aug-cc-pVTZ 1 2 1.3876 1.4151 -0.0274
HCCl Chloromethylene B3LYP/aug-cc-pVDZ 1 3 1.0943 1.1205 -0.0261
C3H7ONO Propyl nitrite B3LYP/6-31G* 4 5 1.3903 1.4164 -0.0261
HCCl Chloromethylene B3LYP/cc-pVTZ 1 3 1.0827 1.1088 -0.0261
CaCO3 Calcium Carbonate B3LYP/3-21G 1 4 1.3677 1.3933 -0.0256
B2 Boron diatomic B3LYP/aug-cc-pVDZ 1 2 1.6276 1.6531 -0.0255
B2 Boron diatomic B3LYP/aug-cc-pVDZ 1 2 1.6276 1.6531 -0.0255
NCl nitrogen monochloride B3LYP/aug-cc-pVTZ 1 2 1.5931 1.6186 -0.0254
B2 Boron diatomic B3LYP/6-31+G** 1 2 1.6201 1.6452 -0.0251
B2 Boron diatomic B3LYP/6-31+G** 1 2 1.6201 1.6452 -0.0251
HCCl Chloromethylene B3LYP/aug-cc-pVTZ 1 3 1.0825 1.1074 -0.0249
B2 Boron diatomic B3LYP/cc-pVDZ 1 2 1.6277 1.6526 -0.0249
B2 Boron diatomic B3LYP/cc-pVDZ 1 2 1.6277 1.6526 -0.0249
B2 Boron diatomic B3LYP/TZVP 1 2 1.6128 1.6376 -0.0247
B2 Boron diatomic B3LYP/TZVP 1 2 1.6130 1.6376 -0.0245
LiO+ lithium oxide cation B3LYP/6-31G* 1 2 2.1026 2.1266 -0.0241
B2 Boron diatomic B3LYP/6-311G* 1 2 1.6159 1.6399 -0.0240
B2 Boron diatomic B3LYP/6-311G* 1 2 1.6159 1.6399 -0.0240
B2 Boron diatomic B3LYP/cc-pVTZ 1 2 1.6125 1.6364 -0.0239
B2 Boron diatomic B3LYP/cc-pVTZ 1 2 1.6125 1.6364 -0.0239
SO3- Sulfur trioxide anion B3LYP/6-31G* 1 2 1.5125 1.5363 -0.0238
SO3- Sulfur trioxide anion B3LYP/6-31G* 1 3 1.5125 1.5363 -0.0238
SO3- Sulfur trioxide anion B3LYP/6-31G* 1 4 1.5125 1.5363 -0.0238
H2OH2O water dimer B3LYP/cc-pVDZ 1 3 1.9116 1.9352 -0.0236
B2 Boron diatomic B3LYP/6-31G* 1 2 1.6174 1.6407 -0.0233
B2 Boron diatomic B3LYP/6-31G* 1 2 1.6174 1.6407 -0.0233
BF3- Borane, trifluoro- anion B3LYP/aug-cc-pVTZ 1 3 1.3196 1.3429 -0.0233
BF3- Borane, trifluoro- anion B3LYP/aug-cc-pVTZ 1 4 1.3196 1.3429 -0.0233
BF3- Borane, trifluoro- anion B3LYP/aug-cc-pVTZ 1 2 1.3196 1.3429 -0.0233
B2 Boron diatomic B3LYP/6-31G** 1 2 1.6176 1.6407 -0.0232
B2 Boron diatomic B3LYP/6-31G** 1 2 1.6176 1.6407 -0.0232
ONNO NO dimer B3LYP/aug-cc-pVTZ 1 3 1.1473 1.1703 -0.0231
ONNO NO dimer B3LYP/aug-cc-pVTZ 2 4 1.1473 1.1703 -0.0231
B2 Boron diatomic B3LYP/6-31G* 1 2 1.6174 1.6404 -0.0230
B2 Boron diatomic B3LYP/6-31G* 1 2 1.6174 1.6404 -0.0230
CHBr bromomethylene B3LYP/aug-cc-pVTZ 1 3 1.0831 1.1057 -0.0227
NS- nitrogen sulfide anion B3LYP/6-31G* 1 2 1.6174 1.6399 -0.0225
NS- nitrogen sulfide anion B3LYP/6-31G* 1 2 1.6174 1.6399 -0.0225
ClS2 Sulfur chloride B3LYP/aug-cc-pVTZ 2 3 1.9209 1.9430 -0.0220
HCS- Thioformyl anion B3LYP/6-31G* 1 3 1.6926 1.7146 -0.0219
C2H3+ vinyl cation B3LYP/aug-cc-pVTZ 2 4 1.0776 1.0993 -0.0216
LiO+ lithium oxide cation B3LYP/aug-cc-pVTZ 1 2 2.0834 2.1048 -0.0214
C2H3+ vinyl cation B3LYP/6-31G* 2 4 1.0823 1.1036 -0.0212
B2 Boron diatomic B3LYP/3-21G 1 2 1.6313 1.6518 -0.0206
B2 Boron diatomic B3LYP/3-21G 1 2 1.6313 1.6518 -0.0206
NS- nitrogen sulfide anion B3LYP/cc-pVTZ 1 2 1.5933 1.6134 -0.0202
Be2+ Beryllium diatomic cation B3LYP/aug-cc-pVTZ 1 2 2.2011 2.2211 -0.0200
NS- nitrogen sulfide anion B3LYP/cc-pVDZ 1 2 1.6296 1.6494 -0.0198
CH3CN+ Acetonitrile cation B3LYP/6-31G* 1 4 1.1096 1.1293 -0.0197
CCl2- dichloromethylene anion B3LYP/aug-cc-pVTZ 1 2 1.9098 1.9287 -0.0189
CCl2- dichloromethylene anion B3LYP/aug-cc-pVTZ 1 3 1.9098 1.9287 -0.0189
HSO3 HOSO2 B3LYP/6-31G* 1 3 1.4605 1.4791 -0.0186
CCH2 vinylidene B3LYP/aug-cc-pVTZ 1 2 1.2905 1.3089 -0.0184
H2OH2O water dimer B3LYP/TZVP 1 3 1.9281 1.9464 -0.0183
NH3NH3 Ammonia Dimer B3LYP/aug-cc-pVTZ 1 3 2.3008 2.3190 -0.0182
NH2+ Amino cation B3LYP/6-31G* 1 3 1.0383 1.0565 -0.0182
NH2+ Amino cation B3LYP/6-31G* 1 2 1.0383 1.0565 -0.0182
HOCO Hydrocarboxyl radical B3LYP/6-31G* 1 2 1.3310 1.3491 -0.0182
NO- nitric oxide anion B3LYP/aug-cc-pVTZ 1 2 1.2374 1.2555 -0.0181
SO Sulfur monoxide B3LYP/TZVP 1 2 1.5006 1.5184 -0.0178
CCH2 vinylidene B3LYP/cc-pVTZ 1 2 1.2910 1.3088 -0.0178
C2H4F2 1,2-difluoroethane B3LYP/aug-cc-pVTZ 1 2 1.5027 1.5205 -0.0178
CCH2 vinylidene B3LYP/aug-cc-pVDZ 1 2 1.3040 1.3218 -0.0178
NaO- sodium oxide anion B3LYP/aug-cc-pVTZ 1 2 2.0155 2.0324 -0.0170
ZnCH2 Zinc methylene B3LYP/6-31G* 2 3 1.0912 1.1080 -0.0168
ZnCH2 Zinc methylene B3LYP/6-31G* 2 4 1.0912 1.1080 -0.0168
CO- carbon monoxide anion B3LYP/aug-cc-pVTZ 1 2 1.1692 1.1860 -0.0168
CaCO3 Calcium Carbonate B3LYP/3-21G 1 5 1.3932 1.4100 -0.0167
OCS+ Carbonyl sulfide cation B3LYP/aug-cc-pVTZ 1 3 1.6373 1.6540 -0.0167
LiCl lithium chloride B3LYP/aug-cc-pVTZ 1 2 2.0245 2.0411 -0.0166
PCl phosphorus chloride B3LYP/aug-cc-pVTZ 1 2 2.0288 2.0453 -0.0165
BC+ boron monocarbide cation B3LYP/aug-cc-pVTZ 1 2 1.5278 1.5440 -0.0162
CCH2 vinylidene B3LYP/cc-pVDZ 1 2 1.3054 1.3214 -0.0160
BrONO Bromine nitrite B3LYP/aug-cc-pVTZ 3 4 1.1501 1.1659 -0.0158
CF3Br Bromotrifluoromethane B3LYP/aug-cc-pVTZ 1 2 1.9496 1.9654 -0.0157
NH2CN cyanamide B3LYP/6-31G* 1 3 1.3324 1.3481 -0.0157
CH3CN+ Acetonitrile cation B3LYP/aug-cc-pVTZ 1 2 1.3968 1.4124 -0.0156
FNO Nitrosyl fluoride B3LYP/aug-cc-pVTZ 2 3 1.1258 1.1414 -0.0156
PCl- phosphorus monochloride anion B3LYP/aug-cc-pVTZ 1 2 2.2010 2.2165 -0.0155
SeS+ selenium monosulfide cation B3LYP/aug-cc-pVTZ 1 2 1.9745 1.9900 -0.0155
CH3CH2O Ethoxy radical B3LYP/aug-cc-pVTZ 2 3 1.3646 1.3800 -0.0154
BH3NH3 borane ammonia B3LYP/aug-cc-pVTZ 1 2 1.6592 1.6745 -0.0153
AlO Aluminum monoxide B3LYP/aug-cc-pVTZ 1 2 1.6356 1.6508 -0.0151
Mg(OH)2 Magnesium dihydroxide B3LYP/aug-cc-pVTZ 1 3 1.7616 1.7763 -0.0147
Mg(OH)2 Magnesium dihydroxide B3LYP/aug-cc-pVTZ 1 2 1.7616 1.7763 -0.0147
CH2CH2OH 2-hydroxy ethyl radical B3LYP/6-31G* 1 2 1.4255 1.4399 -0.0144
C2H6 Ethane B3LYP/6-31G* 1 2 1.5307 1.5449 -0.0142
C2H6 Ethane B3LYP/cc-pVDZ 1 2 1.5291 1.5433 -0.0142
CH3- methyl anion B3LYP/aug-cc-pVTZ 1 2 1.0993 1.1134 -0.0141
CH3- methyl anion B3LYP/aug-cc-pVTZ 1 4 1.0993 1.1134 -0.0141
CH3- methyl anion B3LYP/aug-cc-pVTZ 1 3 1.0993 1.1134 -0.0141
C2H6 Ethane B3LYP/cc-pVTZ 1 2 1.5273 1.5412 -0.0139
CCH2 vinylidene B3LYP/6-31G* 1 2 1.3041 1.3179 -0.0138
CCH2 vinylidene B3LYP/6-31G* 1 2 1.3041 1.3178 -0.0137
C2H6 Ethane B3LYP/aug-cc-pVDZ 1 2 1.5312 1.5447 -0.0136
C2H6 Ethane B3LYP/aug-cc-pVTZ 1 2 1.5276 1.5411 -0.0136
Na2Cl2 Disodium dichloride B3LYP/aug-cc-pVTZ 2 4 2.5533 2.5668 -0.0135
Na2Cl2 Disodium dichloride B3LYP/aug-cc-pVTZ 1 2 2.5533 2.5668 -0.0135
Na2Cl2 Disodium dichloride B3LYP/aug-cc-pVTZ 1 3 2.5533 2.5668 -0.0135
Na2Cl2 Disodium dichloride B3LYP/aug-cc-pVTZ 3 4 2.5533 2.5668 -0.0135
BC+ boron monocarbide cation B3LYP/aug-cc-pVTZ 1 2 1.5163 1.5296 -0.0133
CH3CN+ Acetonitrile cation B3LYP/aug-cc-pVTZ 1 2 1.3968 1.4101 -0.0133
H2CO3 Carbonic acid B3LYP/aug-cc-pVTZ 1 3 1.3397 1.3530 -0.0133
PS phosphorus sulfide B3LYP/aug-cc-pVTZ 1 2 1.9109 1.9242 -0.0133
CH3CO+ acetyl cation B3LYP/aug-cc-pVTZ 1 2 1.4250 1.4383 -0.0133
Al2 Aluminum diatomic B3LYP/aug-cc-pVTZ 1 2 2.5073 2.5205 -0.0132
PCl phosphorus chloride B3LYP/6-31G* 1 2 2.0448 2.0580 -0.0132
C2H3NO3 Oxamic acid B3LYP/6-31G* 2 6 1.3426 1.3556 -0.0130
C2H3NO3 Oxamic acid B3LYP/cc-pVTZ 2 6 1.3381 1.3511 -0.0130
CH2 Methylene B3LYP/6-31G* 1 2 1.0692 1.0821 -0.0129
CH2 Methylene B3LYP/6-31G* 1 2 1.0692 1.0821 -0.0129
CH2 Methylene B3LYP/6-31G* 1 3 1.0692 1.0821 -0.0129
CH2 Methylene B3LYP/6-31G* 1 3 1.0692 1.0821 -0.0129
NaCl- sodium chloride anion B3LYP/aug-cc-pVTZ 1 2 2.5222 2.5351 -0.0128
CH2CHCHCH2 1,3-Butadiene B3LYP/cc-pVTZ 1 2 1.4528 1.4656 -0.0128
SeS Selenium monosulfide B3LYP/aug-cc-pVTZ 1 2 2.0536 2.0664 -0.0128
ClO Monochlorine monoxide B3LYP/aug-cc-pVTZ 1 2 1.5904 1.6031 -0.0127
ClO Monochlorine monoxide B3LYP/aug-cc-pVTZ 1 2 1.5904 1.6031 -0.0127
CH2CHCHCH2 1,3-Butadiene B3LYP/cc-pVDZ 1 2 1.4585 1.4711 -0.0126
HNO2+ nitrous acid cation B3LYP/aug-cc-pVTZ 3 4 1.1359 1.1485 -0.0126
CH2CHCHCH2 1,3-Butadiene B3LYP/aug-cc-pVTZ 1 2 1.4528 1.4653 -0.0125
CBr2F2 Methane, dibromodifluoro- B3LYP/aug-cc-pVTZ 1 3 1.9550 1.9675 -0.0125
CBr2F2 Methane, dibromodifluoro- B3LYP/aug-cc-pVTZ 1 2 1.9550 1.9675 -0.0125
H2POH Phosphinous acid B3LYP/cc-pVDZ 1 2 1.6900 1.7024 -0.0124
CH2CHSCHCH2 Divinyl sulfide B3LYP/cc-pVTZ 1 3 1.7631 1.7754 -0.0123
CH2CHSCHCH2 Divinyl sulfide B3LYP/cc-pVTZ 1 2 1.7631 1.7754 -0.0123
CH3CH2CH2CN Butanenitrile B3LYP/cc-pVTZ 7 10 1.5388 1.5511 -0.0123
CH2CHCHCH2 1,3-Butadiene B3LYP/6-31G* 1 2 1.4576 1.4699 -0.0123
C3H8O2 Methane, dimethoxy- B3LYP/6-31G* 1 2 1.0993 1.1115 -0.0122
C3H8O2 Methane, dimethoxy- B3LYP/6-31G* 1 3 1.0993 1.1115 -0.0122
CH3CN+ Acetonitrile cation B3LYP/aug-cc-pVTZ 1 2 1.4002 1.4124 -0.0122
HOCO Hydrocarboxyl radical B3LYP/6-31G* 2 4 0.9721 0.9842 -0.0122
H2POH Phosphinous acid B3LYP/6-31G* 1 2 1.6702 1.6823 -0.0121
CH2CHCHCH2 1,3-Butadiene B3LYP/aug-cc-pVDZ 1 2 1.4590 1.4710 -0.0120
NS Mononitrogen monosulfide B3LYP/aug-cc-pVTZ 1 2 1.4989 1.5109 -0.0120
C2H3NO3 Oxamic acid B3LYP/6-31G* 2 3 1.2165 1.2284 -0.0120
SO- sulfur monoxide anion B3LYP/aug-cc-pVTZ 1 2 1.5899 1.6018 -0.0119
CH3CN+ Acetonitrile cation B3LYP/aug-cc-pVTZ 1 4 1.1055 1.1174 -0.0119
CH3O Methoxy radical B3LYP/aug-cc-pVTZ 1 2 1.3642 1.3761 -0.0119
CF2 Difluoromethylene B3LYP/6-31G* 1 2 1.3131 1.3250 -0.0118
CF2 Difluoromethylene B3LYP/6-31G* 1 3 1.3131 1.3250 -0.0118
CHBrF2 Methane, bromodifluoro- B3LYP/aug-cc-pVTZ 1 3 1.9578 1.9696 -0.0118
CH2 Methylene B3LYP/cc-pVTZ 1 3 1.0657 1.0774 -0.0117
CH2 Methylene B3LYP/cc-pVTZ 1 2 1.0657 1.0774 -0.0117
NF nitrogen fluoride B3LYP/6-31G* 1 2 1.3113 1.3230 -0.0117
H2POH Phosphinous acid B3LYP/aug-cc-pV(T+d)Z 1 2 1.6548 1.6665 -0.0116
LiN Lithium Nitride B3LYP/aug-cc-pVTZ 1 2 1.8601 1.8717 -0.0116
NH3NH3 Ammonia Dimer B3LYP/6-31G* 2 5 1.0078 1.0193 -0.0115
NH3NH3 Ammonia Dimer B3LYP/6-31G* 2 4 1.0078 1.0193 -0.0115
C6H14 Hexane B3LYP/cc-pVTZ 1 6 1.5280 1.5395 -0.0115
C6H14 Hexane B3LYP/cc-pVTZ 2 5 1.5280 1.5395 -0.0115
HCNH HCNH B3LYP/6-31G* 1 2 1.2270 1.2383 -0.0114
H2CO+ formaldehyde cation B3LYP/aug-cc-pVTZ 1 2 1.1876 1.1989 -0.0113
C6H12 Cyclohexane B3LYP/6-31G* 1 5 1.5371 1.5484 -0.0113
C6H12 Cyclohexane B3LYP/6-31G* 2 4 1.5371 1.5484 -0.0113
HCNH HCNH B3LYP/cc-pVDZ 1 2 1.2278 1.2391 -0.0113
CH3CH2CH2CN Butanenitrile B3LYP/cc-pVTZ 4 7 1.5260 1.5372 -0.0112
C2H+ Ethynyl cation B3LYP/cc-pVDZ 1 3 1.0952 1.1064 -0.0112
BeN+ Beryllium mononitride cation B3LYP/aug-cc-pVTZ 1 2 1.5577 1.5689 -0.0112
C4H8O2 Ethyl acetate B3LYP/aug-cc-pVTZ 2 4 1.5057 1.5168 -0.0111
C2H+ Ethynyl cation B3LYP/6-31+G** 1 3 1.0876 1.0987 -0.0111
H2POH Phosphinous acid B3LYP/cc-pV(T+d)Z 1 2 1.6519 1.6629 -0.0110
Se2 Selenium diatomic B3LYP/aug-cc-pVTZ 1 2 2.1873 2.1983 -0.0110
HCNH HCNH B3LYP/cc-pVTZ 1 2 1.2176 1.2286 -0.0110
NCl+ nitrogen monochloride cation B3LYP/aug-cc-pVTZ 1 2 1.5039 1.5149 -0.0110
C2H+ Ethynyl cation B3LYP/6-31G** 1 3 1.0873 1.0982 -0.0109
NH3NH3 Ammonia Dimer B3LYP/6-31G* 3 6 1.0098 1.0207 -0.0109
ZnCH2 Zinc methylene B3LYP/6-31G* 2 3 1.0803 1.0912 -0.0109
ZnCH2 Zinc methylene B3LYP/6-31G* 2 4 1.0803 1.0912 -0.0109
BC+ boron monocarbide cation B3LYP/6-31G* 1 2 1.5220 1.5328 -0.0108
C6H14 Hexane B3LYP/cc-pVTZ 3 6 1.5293 1.5402 -0.0108
C6H14 Hexane B3LYP/cc-pVTZ 4 5 1.5293 1.5402 -0.0108
H2POH Phosphinous acid B3LYP/TZVP 1 2 1.6822 1.6930 -0.0108
Se2+ selenium dimer cation B3LYP/aug-cc-pVTZ 1 2 2.1092 2.1200 -0.0108
CF2 Difluoromethylene B3LYP/aug-cc-pVTZ 1 3 1.3042 1.3149 -0.0107
CF2 Difluoromethylene B3LYP/aug-cc-pVTZ 1 2 1.3042 1.3149 -0.0107
C2H+ Ethynyl cation B3LYP/6-31G* 1 3 1.0872 1.0979 -0.0107
O2 Oxygen diatomic B3LYP/TZVP 1 2 1.1974 1.2080 -0.0106
C2H+ Ethynyl cation B3LYP/6-311G* 1 3 1.0845 1.0952 -0.0106
C2H+ Ethynyl cation B3LYP/cc-pVTZ 1 3 1.0831 1.0937 -0.0106
C2H4F2 1,2-difluoroethane B3LYP/6-31G* 1 2 1.5096 1.5202 -0.0105
H2POH Phosphinous acid B3LYP/cc-pVTZ 1 2 1.6627 1.6732 -0.0105
C5H4O2 furfural B3LYP/aug-cc-pVTZ 4 6 1.4513 1.4617 -0.0104
LiBr+ lithium bromide anion B3LYP/aug-cc-pVTZ 1 2 2.5232 2.5333 -0.0102
SiP+ Silicon monophosphide cation B3LYP/6-31G* 1 2 2.2516 2.2617 -0.0101
C2H+ Ethynyl cation B3LYP/6-311G** 1 3 1.0848 1.0949 -0.0100
NH3NH3 Ammonia Dimer B3LYP/6-31G* 3 8 1.0094 1.0193 -0.0100
NH3NH3 Ammonia Dimer B3LYP/6-31G* 3 7 1.0094 1.0193 -0.0100
CH3CN+ Acetonitrile cation B3LYP/aug-cc-pVTZ 1 2 1.4002 1.4101 -0.0099
C5H11N Piperidine B3LYP/6-31G* 6 14 1.1000 1.1099 -0.0099
C5H11N Piperidine B3LYP/6-31G* 7 15 1.1000 1.1099 -0.0099
C5H4O2 furfural B3LYP/aug-cc-pVTZ 4 6 1.4519 1.4617 -0.0098
HCNH HCNH B3LYP/aug-cc-pVTZ 1 2 1.2176 1.2274 -0.0098
NH3NH3 Ammonia Dimer B3LYP/3-21G 3 6 1.0160 1.0257 -0.0098
HCNH HCNH B3LYP/aug-cc-pVDZ 1 2 1.2276 1.2373 -0.0097
BH3- boron trihydride anion B3LYP/aug-cc-pVTZ 1 2 1.2028 1.2125 -0.0097
BH3- boron trihydride anion B3LYP/aug-cc-pVTZ 1 3 1.2028 1.2125 -0.0097
BH3- boron trihydride anion B3LYP/aug-cc-pVTZ 1 4 1.2028 1.2125 -0.0097
C2H+ Ethynyl cation B3LYP/6-31G(2df,p) 1 3 1.0852 1.0948 -0.0097
C12H10 Heptalene B3LYP/6-31G* 1 2 1.4409 1.4505 -0.0096
C12H10 Heptalene B3LYP/6-31G* 11 12 1.4409 1.4505 -0.0096
AlN Aluminum nitride B3LYP/aug-cc-pVTZ 1 2 1.6810 1.6905 -0.0095
HOCO Hydrocarboxyl radical B3LYP/aug-cc-pVTZ 2 4 0.9658 0.9752 -0.0095
C6H14 Hexane B3LYP/cc-pVTZ 3 4 1.5289 1.5384 -0.0095
HOCH hydroxycarbene B3LYP/6-31G* 2 4 0.9761 0.9855 -0.0094
H2POH Phosphinous acid B3LYP/aug-cc-pVTZ 1 2 1.6674 1.6769 -0.0094
C2H+ Ethynyl cation B3LYP/6-31G 1 3 1.0849 1.0944 -0.0094
C3H8O2 Methane, dimethoxy- B3LYP/6-31G* 5 7 1.4118 1.4212 -0.0094
C3H8O2 Methane, dimethoxy- B3LYP/6-31G* 4 6 1.4118 1.4212 -0.0094
C2H3NO3 Oxamic acid B3LYP/6-31G* 5 9 0.9765 0.9859 -0.0094
NH3NH3 Ammonia Dimer B3LYP/aug-cc-pVTZ 2 4 1.0038 1.0132 -0.0094
NH3NH3 Ammonia Dimer B3LYP/aug-cc-pVTZ 2 5 1.0038 1.0132 -0.0094
Se2 Selenium diatomic B3LYP/aug-cc-pVTZ 1 2 2.1873 2.1967 -0.0094
C5H11N Piperidine B3LYP/6-31+G** 7 15 1.0998 1.1092 -0.0093
C5H11N Piperidine B3LYP/6-31+G** 6 14 1.0998 1.1092 -0.0093
CH3CH methylmethylene B3LYP/aug-cc-pVTZ 1 3 1.0797 1.0890 -0.0093
AlN- aluminum mononitride anion B3LYP/aug-cc-pVTZ 1 2 1.7176 1.7268 -0.0092
NH2CONH2 Urea B3LYP/aug-cc-pVTZ 1 3 1.3772 1.3864 -0.0091
NH2CONH2 Urea B3LYP/aug-cc-pVTZ 1 4 1.3772 1.3864 -0.0091
C4H8O2 Ethyl acetate B3LYP/6-31G* 2 3 1.3525 1.3616 -0.0090
PN+ phosphorus nitride cation B3LYP/aug-cc-pVTZ 1 2 1.4815 1.4906 -0.0090
HCO- formyl anion B3LYP/aug-cc-pVTZ 1 2 1.2394 1.2484 -0.0090
Mg(OH)2 Magnesium dihydroxide B3LYP/6-31G* 3 5 0.9536 0.9625 -0.0089
Mg(OH)2 Magnesium dihydroxide B3LYP/6-31G* 2 4 0.9536 0.9625 -0.0089
C12H10 Heptalene B3LYP/6-31G* 6 7 1.4777 1.4865 -0.0089
CH3Li methyl lithium B3LYP/aug-cc-pVTZ 1 2 1.9651 1.9739 -0.0088
As2 Arsenic diatomic B3LYP/aug-cc-pVTZ 1 2 2.1051 2.1139 -0.0088
C2H+ Ethynyl cation B3LYP/3-21G* 1 3 1.0827 1.0915 -0.0088
C2H+ Ethynyl cation B3LYP/3-21G 1 3 1.0827 1.0915 -0.0088
H2POH Phosphinous acid B3LYP/aug-cc-pVDZ 1 2 1.7049 1.7137 -0.0088
NHCHNH2 aminomethanimine B3LYP/aug-cc-pVTZ 1 2 1.3671 1.3758 -0.0087
C5H11N Piperidine B3LYP/cc-pVTZ 7 15 1.0956 1.1042 -0.0087
C5H11N Piperidine B3LYP/cc-pVTZ 6 14 1.0956 1.1042 -0.0087
NH3NH3 Ammonia Dimer B3LYP/6-31+G** 2 4 1.0075 1.0161 -0.0086
NH3NH3 Ammonia Dimer B3LYP/6-31+G** 2 5 1.0075 1.0161 -0.0086
NH3NH3 Ammonia Dimer B3LYP/6-31+G** 2 5 1.0075 1.0161 -0.0086
NH3NH3 Ammonia Dimer B3LYP/6-31+G** 2 4 1.0075 1.0161 -0.0086
NF nitrogen fluoride B3LYP/aug-cc-pVTZ 1 2 1.3050 1.3136 -0.0086
NH3NH3 Ammonia Dimer B3LYP/6-31+G** 1 3 2.2184 2.2269 -0.0086
CH2CH2OH 2-hydroxy ethyl radical B3LYP/aug-cc-pVTZ 2 5 1.0948 1.1034 -0.0085
NH3NH3 Ammonia Dimer B3LYP/6-31+G** 1 3 2.2184 2.2269 -0.0085
C5H11N Piperidine B3LYP/aug-cc-pVTZ 7 15 1.0953 1.1038 -0.0085
C5H11N Piperidine B3LYP/aug-cc-pVTZ 6 14 1.0953 1.1038 -0.0085
LiBr- lithium bromide cation B3LYP/aug-cc-pVTZ 1 2 2.3008 2.3093 -0.0085
H2POH Phosphinous acid B3LYP/6-31G* 1 4 1.4272 1.4357 -0.0085
HOCH hydroxycarbene B3LYP/6-31G* 1 2 1.3120 1.3205 -0.0085
Se2 Selenium diatomic B3LYP/aug-cc-pVTZ 1 2 2.1898 2.1983 -0.0085
C3H6O2 1,3-Dioxolane B3LYP/cc-pVTZ 2 10 2.1972 2.2056 -0.0084
NH3NH3 Ammonia Dimer B3LYP/6-31+G** 1 2 1.0136 1.0220 -0.0083
C4H8O2 Ethyl acetate B3LYP/cc-pVDZ 3 5 1.4372 1.4456 -0.0083
NH3NH3 Ammonia Dimer B3LYP/6-31+G** 1 2 1.0136 1.0220 -0.0083
C2H+ Ethynyl cation B3LYP/aug-cc-pVTZ 1 3 1.0826 1.0909 -0.0083
C3H4 cyclopropene B3LYP/cc-pVTZ 2 3 1.2783 1.2866 -0.0083
AlN Aluminum nitride B3LYP/aug-cc-pVTZ 1 2 1.7999 1.8082 -0.0083
C3H8O2 Methane, dimethoxy- B3LYP/6-31G* 1 5 1.3953 1.4035 -0.0082
C3H8O2 Methane, dimethoxy- B3LYP/6-31G* 1 4 1.3953 1.4035 -0.0082
CH2CH2OH 2-hydroxy ethyl radical B3LYP/6-31G* 2 5 1.1019 1.1101 -0.0082
NH3NH3 Ammonia Dimer B3LYP/aug-cc-pVTZ 3 8 1.0051 1.0133 -0.0082
NH3NH3 Ammonia Dimer B3LYP/aug-cc-pVTZ 3 7 1.0051 1.0133 -0.0082
HOCH hydroxycarbene B3LYP/cc-pVDZ 2 4 0.9749 0.9831 -0.0081
PS- phosphorus monosulfide anion B3LYP/aug-cc-pVTZ 1 2 2.0094 2.0175 -0.0081
SCN- thiocyanide anion B3LYP/aug-cc-pVTZ 1 2 1.6665 1.6746 -0.0081
CH2CO+ Ketene cation B3LYP/aug-cc-pVTZ 1 2 1.3766 1.3847 -0.0081
SCN thiocyanato radical B3LYP/aug-cc-pVTZ 1 2 1.6320 1.6400 -0.0080
NH3NH3 Ammonia Dimer B3LYP/3-21G 2 4 1.0144 1.0224 -0.0080
NH3NH3 Ammonia Dimer B3LYP/3-21G 2 5 1.0144 1.0224 -0.0080
C5H4O2 furfural B3LYP/aug-cc-pVTZ 3 5 1.4182 1.4262 -0.0080
C3H3- Propargyl anion B3LYP/aug-cc-pVTZ 2 3 1.2719 1.2799 -0.0080
FO2 Dioxygen monofluoride B3LYP/aug-cc-pVTZ 1 2 1.1879 1.1958 -0.0079
C8H14 Bicyclo[2.2.2]octane B3LYP/aug-cc-pVTZ 3 6 1.5471 1.5550 -0.0079
C8H14 Bicyclo[2.2.2]octane B3LYP/aug-cc-pVTZ 4 8 1.5471 1.5550 -0.0079
C8H14 Bicyclo[2.2.2]octane B3LYP/aug-cc-pVTZ 5 7 1.5471 1.5550 -0.0079
Li2O+ dilithium oxide cation B3LYP/aug-cc-pVTZ 1 3 1.7691 1.7770 -0.0079
Li2O+ dilithium oxide cation B3LYP/aug-cc-pVTZ 1 2 1.7691 1.7770 -0.0079
C8H14 Bicyclo[2.2.2]octane B3LYP/aug-cc-pVTZ 2 7 1.5297 1.5376 -0.0079
C8H14 Bicyclo[2.2.2]octane B3LYP/aug-cc-pVTZ 1 4 1.5297 1.5376 -0.0079
C8H14 Bicyclo[2.2.2]octane B3LYP/aug-cc-pVTZ 1 5 1.5297 1.5376 -0.0079
C8H14 Bicyclo[2.2.2]octane B3LYP/aug-cc-pVTZ 2 8 1.5297 1.5376 -0.0079
C8H14 Bicyclo[2.2.2]octane B3LYP/aug-cc-pVTZ 1 3 1.5297 1.5376 -0.0079
C8H14 Bicyclo[2.2.2]octane B3LYP/aug-cc-pVTZ 2 6 1.5297 1.5376 -0.0079
NH3NH3 Ammonia Dimer B3LYP/aug-cc-pVTZ 1 2 1.0099 1.0177 -0.0079
Li2O+ dilithium oxide cation B3LYP/aug-cc-pVTZ 1 2 1.7691 1.7770 -0.0079
Li2O+ dilithium oxide cation B3LYP/aug-cc-pVTZ 1 3 1.7691 1.7770 -0.0079
HOCH hydroxycarbene B3LYP/cc-pVDZ 1 2 1.3098 1.3176 -0.0078
NH3NH3 Ammonia Dimer B3LYP/6-31+G** 3 8 1.0088 1.0165 -0.0078
NH3NH3 Ammonia Dimer B3LYP/6-31+G** 3 7 1.0088 1.0165 -0.0078
NaH sodium hydride B3LYP/aug-cc-pVTZ 1 2 1.8843 1.8920 -0.0078
NaH sodium hydride B3LYP/aug-cc-pVTZ 1 2 1.8843 1.8920 -0.0078
NH3NH3 Ammonia Dimer B3LYP/6-31+G** 3 7 1.0088 1.0165 -0.0078
NH3NH3 Ammonia Dimer B3LYP/6-31+G** 3 8 1.0088 1.0165 -0.0078
NH3NH3 Ammonia Dimer B3LYP/aug-cc-pVTZ 3 6 1.0058 1.0136 -0.0077
C5H7 cyclopentenyl radical B3LYP/aug-cc-pVTZ 1 2 1.3731 1.3809 -0.0077
C5H7 cyclopentenyl radical B3LYP/aug-cc-pVTZ 1 3 1.3731 1.3809 -0.0077
CH2CHNH2 aminoethene B3LYP/aug-cc-pVTZ 2 3 1.3883 1.3960 -0.0077
CH3OC2H5 Ethane, methoxy- B3LYP/cc-pVTZ 1 3 1.0900 1.0977 -0.0077
CH3OC2H5 Ethane, methoxy- B3LYP/cc-pVTZ 1 4 1.0900 1.0977 -0.0077
NH2CSNH2 Thiourea B3LYP/aug-cc-pVTZ 1 2 1.6698 1.6775 -0.0077
CS- carbon monosulfide anion B3LYP/aug-cc-pVTZ 1 2 1.6282 1.6359 -0.0077
C4H8O2 Ethyl acetate B3LYP/6-31G* 3 5 1.4377 1.4454 -0.0077
HOCH hydroxycarbene B3LYP/cc-pVTZ 2 4 0.9686 0.9763 -0.0077
CH3CHCHCH3 2-Butene, (Z)- B3LYP/cc-pVTZ 4 12 1.0858 1.0935 -0.0076
ClO+ chlorine monoxide cation B3LYP/6-31G* 1 2 1.5046 1.5122 -0.0076
C4H8O2 Ethyl acetate B3LYP/cc-pVTZ 3 5 1.4380 1.4454 -0.0075
HOCH hydroxycarbene B3LYP/aug-cc-pVTZ 2 4 0.9688 0.9762 -0.0074
H2POH Phosphinous acid B3LYP/cc-pVDZ 1 4 1.4402 1.4476 -0.0074
HOCH hydroxycarbene B3LYP/aug-cc-pVDZ 2 4 0.9718 0.9791 -0.0073
C3H4O2S 2H-Thiete-1,1-dioxide B3LYP/cc-pVTZ 6 8 1.5123 1.5196 -0.0073
C3H6O2 1,3-Dioxolane B3LYP/cc-pVTZ 1 4 1.4054 1.4128 -0.0073
H2OH2O water dimer B3LYP/3-21G 3 6 0.9958 1.0031 -0.0073
H2POH Phosphinous acid B3LYP/TZVP 1 4 1.4292 1.4365 -0.0073
NNH Dinitrogen monohydride B3LYP/aug-cc-pVTZ 1 2 1.1673 1.1746 -0.0073
NaCl Sodium Chloride B3LYP/aug-cc-pVTZ 1 2 2.3805 2.3878 -0.0073
C2H5NO3 Nitric acid, ethyl ester B3LYP/cc-pVTZ 2 5 2.3632 2.3705 -0.0073
H2OH2O water dimer B3LYP/3-21G 3 6 0.9958 1.0031 -0.0073
NH3NH3 Ammonia Dimer B3LYP/6-31+G** 3 6 1.0097 1.0168 -0.0071
CH2- methylene anion B3LYP/aug-cc-pVTZ 1 2 1.1192 1.1263 -0.0071
CH2- methylene anion B3LYP/aug-cc-pVTZ 1 3 1.1192 1.1263 -0.0071
NH3NH3 Ammonia Dimer B3LYP/6-31+G** 3 6 1.0097 1.0168 -0.0071
CH3CN+ Acetonitrile cation B3LYP/6-31G* 1 5 1.1025 1.1096 -0.0071
CH3CN+ Acetonitrile cation B3LYP/6-31G* 1 6 1.1025 1.1096 -0.0071
CH2Cl chloromethyl radical B3LYP/aug-cc-pVTZ 1 2 1.7051 1.7121 -0.0069
NH3NH3 Ammonia Dimer B3LYP/3-21G 1 2 1.0188 1.0257 -0.0069
AlF3 Aluminum trifluoride B3LYP/STO-3G 1 2 1.6241 1.6310 -0.0069
AlF3 Aluminum trifluoride B3LYP/STO-3G 1 4 1.6241 1.6310 -0.0069
AlF3 Aluminum trifluoride B3LYP/STO-3G 1 3 1.6241 1.6310 -0.0069
C5H4O2 furfural B3LYP/aug-cc-pVTZ 3 5 1.4193 1.4262 -0.0069
CH2Cl chloromethyl radical B3LYP/aug-cc-pVTZ 1 2 1.7052 1.7121 -0.0069
Se2 Selenium diatomic B3LYP/aug-cc-pVTZ 1 2 2.1898 2.1967 -0.0068
HNO2 Nitrous acid B3LYP/aug-cc-pVTZ 3 4 1.1631 1.1700 -0.0068
BeF- Beryllium monofluoride anion B3LYP/aug-cc-pVTZ 1 2 1.4082 1.4150 -0.0068
BeF- Beryllium monofluoride anion B3LYP/aug-cc-pVTZ 1 2 1.4082 1.4150 -0.0068
SiC- silicon monocarbide anion B3LYP/aug-cc-pVTZ 1 2 1.6778 1.6846 -0.0068
C4H8O2 Ethyl acetate B3LYP/aug-cc-pVTZ 3 5 1.4396 1.4464 -0.0067
C3H3NO Isoxazole B3LYP/cc-pVTZ 4 7 1.4196 1.4263 -0.0067
C12H10 Heptalene B3LYP/6-31G* 9 10 1.4451 1.4518 -0.0067
C12H10 Heptalene B3LYP/6-31G* 3 4 1.4451 1.4518 -0.0067
C6H4 Benzyne B3LYP/aug-cc-pVTZ 5 6 1.4013 1.4079 -0.0067
NH3NH3 Ammonia Dimer B3LYP/6-31G* 1 2 1.0141 1.0207 -0.0067
C3H3- Propargyl anion B3LYP/aug-cc-pVTZ 3 6 1.0872 1.0938 -0.0067
ClOO chloroperoxy radical B3LYP/cc-pVTZ 1 2 2.2715 2.2782 -0.0066
C3H6O2 1,3-Dioxolane B3LYP/cc-pVTZ 1 6 1.0897 1.0963 -0.0066
CHBr3 bromoform B3LYP/aug-cc-pVTZ 1 5 1.9456 1.9522 -0.0066
CHBr3 bromoform B3LYP/aug-cc-pVTZ 1 4 1.9456 1.9522 -0.0066
CHBr3 bromoform B3LYP/aug-cc-pVTZ 1 3 1.9456 1.9522 -0.0066
CCl carbon monochloride B3LYP/aug-cc-pVTZ 1 2 1.6638 1.6704 -0.0066
Br2+ bromine diatomic cation B3LYP/aug-cc-pVTZ 1 2 2.2235 2.2301 -0.0065
C2H2O4 Oxalic Acid B3LYP/aug-cc-pVTZ 1 2 1.5452 1.5517 -0.0065
HOCH hydroxycarbene B3LYP/6-31G* 1 3 1.1226 1.1291 -0.0065
CH3COO- acetate anion B3LYP/aug-cc-pVTZ 1 2 1.5606 1.5671 -0.0065
NH3NH3 Ammonia Dimer B3LYP/3-21G 3 8 1.0160 1.0224 -0.0065
NH3NH3 Ammonia Dimer B3LYP/3-21G 3 7 1.0160 1.0224 -0.0065
H2POH Phosphinous acid B3LYP/aug-cc-pV(T+d)Z 1 4 1.4210 1.4275 -0.0065
H2POH Phosphinous acid B3LYP/cc-pV(T+d)Z 1 4 1.4221 1.4285 -0.0064
C3H4N2 4H-Imidazole B3LYP/aug-cc-pVTZ 4 5 1.4959 1.5023 -0.0064
CH3COF Acetyl fluoride B3LYP/aug-cc-pVTZ 1 2 1.4933 1.4997 -0.0064
H2POH Phosphinous acid B3LYP/cc-pVTZ 1 4 1.4253 1.4316 -0.0064
N2F2 (Z)-Difluorodiazene B3LYP/aug-cc-pVTZ 2 3 1.2077 1.2140 -0.0064
SiO+ silicon monoxide cation B3LYP/aug-cc-pVTZ 1 2 1.5302 1.5365 -0.0063
CHOCHCHCH3 2-Butenal B3LYP/cc-pVTZ 3 4 1.4648 1.4711 -0.0063
C5H6S Thiophene, 3-methyl- B3LYP/cc-pVTZ 2 3 1.4297 1.4360 -0.0063
NH2CONH2 Urea B3LYP/aug-cc-pVDZ 1 4 1.3808 1.3871 -0.0063
NH2CONH2 Urea B3LYP/aug-cc-pVDZ 1 3 1.3808 1.3871 -0.0063
NH2CN cyanamide B3LYP/6-31G* 3 5 1.0080 1.0143 -0.0063
NH2CN cyanamide B3LYP/6-31G* 3 4 1.0080 1.0143 -0.0063
SeO+ selenium monoxide cation B3LYP/aug-cc-pVTZ 1 2 1.5821 1.5883 -0.0063
OCSe Carbonyl selenide B3LYP/aug-cc-pVTZ 1 3 1.7169 1.7232 -0.0062
CH2CHCHO Acrolein B3LYP/aug-cc-pVTZ 1 2 1.4704 1.4766 -0.0062
C3H4N2 1H-Pyrazole B3LYP/cc-pVTZ 4 6 1.4096 1.4157 -0.0061
HOCH hydroxycarbene B3LYP/cc-pVDZ 1 3 1.1304 1.1365 -0.0061
S2F2 Thio-thionyl fluoride B3LYP/aug-cc-pVTZ 1 2 1.8800 1.8861 -0.0061
HO2+ Hydroperoxy cation B3LYP/6-31G* 1 3 1.0248 1.0308 -0.0061
H2POH Phosphinous acid B3LYP/aug-cc-pVDZ 1 4 1.4370 1.4431 -0.0061
H2POH Phosphinous acid B3LYP/aug-cc-pVTZ 1 4 1.4242 1.4303 -0.0061
CHOCH2OH hydroxy acetaldehyde B3LYP/aug-cc-pVTZ 1 2 1.5031 1.5091 -0.0060
C3F8 perfluoropropane B3LYP/aug-cc-pVTZ 1 2 1.5596 1.5655 -0.0060
C3F8 perfluoropropane B3LYP/aug-cc-pVTZ 1 3 1.5596 1.5655 -0.0060
CHClBr2 Methane, dibromochloro- B3LYP/aug-cc-pVTZ 1 5 1.9508 1.9568 -0.0060
CHClBr2 Methane, dibromochloro- B3LYP/aug-cc-pVTZ 1 4 1.9508 1.9568 -0.0060
CH3CHF2 Ethane, 1,1-difluoro- B3LYP/aug-cc-pVTZ 1 2 1.5023 1.5083 -0.0060
CH2CHOCHCH2 Vinyl ether B3LYP/cc-pVDZ 1 3 1.3679 1.3739 -0.0060
C4H2N2 Fumaronitrile B3LYP/cc-pVTZ 1 4 1.4202 1.4262 -0.0059
C4H2N2 Fumaronitrile B3LYP/cc-pVTZ 2 3 1.4202 1.4262 -0.0059
C4H8O2 Ethyl acetate B3LYP/aug-cc-pVTZ 2 4 1.5109 1.5168 -0.0059
CH3CN+ Acetonitrile cation B3LYP/aug-cc-pVTZ 1 4 1.1055 1.1114 -0.0059
HOCH hydroxycarbene B3LYP/aug-cc-pVTZ 1 3 1.1124 1.1183 -0.0059
HOCH hydroxycarbene B3LYP/cc-pVTZ 1 3 1.1144 1.1203 -0.0059
CH3COCl Acetyl Chloride B3LYP/aug-cc-pVTZ 1 2 1.4968 1.5026 -0.0059
CH2CH2OH 2-hydroxy ethyl radical B3LYP/6-31G* 2 3 1.4831 1.4888 -0.0058
HOCl hypochlorous acid B3LYP/cc-pVTZ 1 3 1.7101 1.7159 -0.0058
DOCl Hypochlorous acid-d B3LYP/cc-pVTZ 1 3 1.7101 1.7159 -0.0058
C5H7 cyclopentenyl radical B3LYP/aug-cc-pVTZ 4 5 1.5449 1.5507 -0.0058
C4H8O2 Ethyl acetate B3LYP/6-31G* 2 4 1.5118 1.5175 -0.0058
C2H3NO3 Oxamic acid B3LYP/aug-cc-pVTZ 1 2 1.5458 1.5516 -0.0057
CH2CHOCHCH2 Vinyl ether B3LYP/6-31G* 1 3 1.3683 1.3741 -0.0057
Na2O disodium monoxide B3LYP/6-31G* 1 3 1.9659 1.9716 -0.0057
Na2O disodium monoxide B3LYP/6-31G* 1 2 1.9659 1.9716 -0.0057
C6H8 1,3,5-Hexatriene, (E)- B3LYP/cc-pVTZ 1 3 1.4453 1.4510 -0.0057
C6H8 1,3,5-Hexatriene, (E)- B3LYP/cc-pVTZ 2 4 1.4453 1.4510 -0.0057
C6H12 2-Hexene, (E)- B3LYP/6-31G* 4 5 1.5352 1.5409 -0.0057
CH3CHNH ethanimine B3LYP/6-31G* 1 2 1.5009 1.5066 -0.0056
C4H8O2 Ethyl acetate B3LYP/aug-cc-pVDZ 3 5 1.4444 1.4501 -0.0056
HOCH hydroxycarbene B3LYP/aug-cc-pVDZ 1 3 1.1240 1.1297 -0.0056
C5H4O2 4-Cyclopentene-1,3-dione B3LYP/aug-cc-pVTZ 2 4 1.4904 1.4960 -0.0056
C5H4O2 4-Cyclopentene-1,3-dione B3LYP/aug-cc-pVTZ 3 5 1.4904 1.4960 -0.0056
C2H3NO3 Oxamic acid B3LYP/cc-pVTZ 1 2 1.5448 1.5504 -0.0056
CH3CHFCl Ethane, 1-chloro-1-fluoro- B3LYP/aug-cc-pVTZ 1 2 1.5037 1.5093 -0.0056
C3H8O2 Methane, dimethoxy- B3LYP/6-31G* 6 10 1.0966 1.1022 -0.0056
C3H8O2 Methane, dimethoxy- B3LYP/6-31G* 7 12 1.0966 1.1022 -0.0056
C4F4 tetrafluorcyclobutadiene B3LYP/aug-cc-pVDZ 1 5 1.3205 1.3260 -0.0056
C4F4 tetrafluorcyclobutadiene B3LYP/aug-cc-pVDZ 4 8 1.3205 1.3260 -0.0056
C4F4 tetrafluorcyclobutadiene B3LYP/aug-cc-pVDZ 3 7 1.3205 1.3260 -0.0056
C4F4 tetrafluorcyclobutadiene B3LYP/aug-cc-pVDZ 2 6 1.3205 1.3260 -0.0056
CHBrCl2 Methane, bromodichloro- B3LYP/aug-cc-pVTZ 1 3 1.9562 1.9617 -0.0055
SiC+ silicon monocarbide cation B3LYP/aug-cc-pVTZ 1 2 1.7232 1.7287 -0.0055
CH3CHNH ethanimine B3LYP/aug-cc-pVDZ 1 2 1.4992 1.5047 -0.0055
C5H8O Methyl cyclopropyl ketone B3LYP/cc-pVTZ 5 10 1.4900 1.4956 -0.0055
HOCH2COOH Hydroxyacetic acid B3LYP/aug-cc-pVTZ 1 2 1.5099 1.5153 -0.0055
CH2Br bromomethyl radical B3LYP/aug-cc-pVTZ 1 2 1.8576 1.8630 -0.0055
BeOH beryllium hydroxide B3LYP/aug-cc-pVTZ 1 2 1.3976 1.4030 -0.0054
NH2CONH2 Urea B3LYP/6-31G* 1 4 1.3861 1.3914 -0.0053
NH2CONH2 Urea B3LYP/6-31G* 1 4 1.3861 1.3914 -0.0053
NH2CONH2 Urea B3LYP/6-31G* 1 3 1.3861 1.3914 -0.0053
NH2CONH2 Urea B3LYP/6-31G* 1 3 1.3861 1.3914 -0.0053
C2H3NO3 Oxamic acid B3LYP/6-31G* 1 4 1.2087 1.2141 -0.0053
CH2ClCHCHCH3 2-Butene, 1-chloro- B3LYP/cc-pVTZ 5 10 1.4835 1.4888 -0.0053
C3H7ONO Propyl nitrite B3LYP/6-31G* 5 6 1.1836 1.1889 -0.0053
CH3CHNH ethanimine B3LYP/aug-cc-pVTZ 1 2 1.4945 1.4998 -0.0053
C6H4 Benzyne B3LYP/aug-cc-pVTZ 2 4 1.3791 1.3843 -0.0053
C6H4 Benzyne B3LYP/aug-cc-pVTZ 1 3 1.3791 1.3843 -0.0053
HN3 hydrogen azide B3LYP/aug-cc-pVTZ 1 2 1.2357 1.2409 -0.0053
HN3 hydrogen azide B3LYP/cc-pVTZ 1 2 1.2350 1.2403 -0.0053
NH2CONH2 Urea B3LYP/TZVP 1 3 1.3788 1.3841 -0.0052
NH2CONH2 Urea B3LYP/TZVP 1 4 1.3788 1.3841 -0.0052
C8H7N Indole B3LYP/aug-cc-pVTZ 3 9 1.4334 1.4386 -0.0052
C2H2O2 Ethanedial B3LYP/aug-cc-pVTZ 1 2 1.5234 1.5286 -0.0052
CH3CHNH ethanimine B3LYP/6-31G* 2 7 1.0970 1.1021 -0.0052
B2H4 Diborane(4) D2d B3LYP/aug-cc-pVTZ 1 2 1.6267 1.6319 -0.0052
H2OHCOOH Water formic acid dimer 1 B3LYP/aug-cc-pVTZ 1 3 2.2083 2.2135 -0.0052
C3H4O2 β–Propiolactone B3LYP/cc-pVTZ 4 7 1.5324 1.5376 -0.0052
CH2ClCH2CH3 Propane, 1-chloro- B3LYP/aug-cc-pVTZ 2 3 1.5261 1.5312 -0.0051
C5H4O2 furfural B3LYP/6-31G* 1 4 1.3698 1.3749 -0.0051
HSO3 HOSO2 B3LYP/6-31G* 2 5 0.9726 0.9777 -0.0051
C3H4O2 β–Propiolactone B3LYP/cc-pVTZ 2 4 1.5262 1.5313 -0.0051
AlF3 Aluminum trifluoride B3LYP/6-311+G(3df,2p) 1 3 1.6340 1.6391 -0.0051
AlF3 Aluminum trifluoride B3LYP/6-311+G(3df,2p) 1 4 1.6340 1.6391 -0.0051
AlF3 Aluminum trifluoride B3LYP/6-311+G(3df,2p) 1 2 1.6340 1.6391 -0.0051
NH2+ Amino cation B3LYP/aug-cc-pVTZ 1 2 1.0356 1.0407 -0.0051
NH2+ Amino cation B3LYP/aug-cc-pVTZ 1 3 1.0356 1.0407 -0.0051
ClNO2 Nitryl chloride B3LYP/aug-cc-pVTZ 2 3 1.1857 1.1908 -0.0051
ClNO2 Nitryl chloride B3LYP/aug-cc-pVTZ 2 4 1.1857 1.1908 -0.0051
C12H8 biphenylene B3LYP/aug-cc-pVDZ 1 2 1.5075 1.5126 -0.0051
C12H8 biphenylene B3LYP/aug-cc-pVDZ 3 4 1.5075 1.5126 -0.0051
C6H4F2 orthodifluorobenzene B3LYP/aug-cc-pVTZ 1 2 1.3860 1.3910 -0.0050
C2H3NO3 Oxamic acid B3LYP/6-31G* 1 5 1.3316 1.3366 -0.0050
C4H5N Pyrrole B3LYP/cc-pVTZ 5 6 1.4210 1.4260 -0.0050
C4H8O2 Ethyl acetate B3LYP/cc-pVDZ 1 2 1.2053 1.2103 -0.0050
C4F6 perfluorobutadiene B3LYP/6-31G* 1 5 1.3160 1.3210 -0.0050
C4F6 perfluorobutadiene B3LYP/6-31G* 4 10 1.3160 1.3210 -0.0050
CH3CONH2 Acetamide B3LYP/aug-cc-pVTZ 2 3 1.3642 1.3692 -0.0050
CH2CH2OH 2-hydroxy ethyl radical B3LYP/aug-cc-pVTZ 2 3 1.4764 1.4814 -0.0050
C4H10OS Diethyl sulfoxide B3LYP/cc-pVTZ 1 12 1.5199 1.5249 -0.0050
LiO- lithium oxide anion B3LYP/aug-cc-pVTZ 1 2 1.7492 1.7542 -0.0050
HOCO Hydrocarboxyl radical B3LYP/6-31G* 1 3 1.1873 1.1923 -0.0050
CH3CHNH ethanimine B3LYP/cc-pVTZ 1 2 1.4954 1.5004 -0.0050
C12H10 Heptalene B3LYP/6-31G* 7 8 1.4784 1.4833 -0.0049
C12H10 Heptalene B3LYP/6-31G* 5 6 1.4784 1.4833 -0.0049
C4H6O2 2,3-Butanedione B3LYP/aug-cc-pVTZ 1 3 1.5012 1.5062 -0.0049
C4H6O2 2,3-Butanedione B3LYP/aug-cc-pVTZ 2 4 1.5012 1.5062 -0.0049
CH2CHOCHCH2 Vinyl ether B3LYP/cc-pVTZ 1 3 1.3654 1.3703 -0.0049
AsO Arsenic monoxide B3LYP/aug-cc-pVTZ 1 2 1.6265 1.6314 -0.0049
C4H6O2 2,3-Butanedione B3LYP/aug-cc-pVTZ 2 4 1.5012 1.5061 -0.0049
C4H6O2 2,3-Butanedione B3LYP/aug-cc-pVTZ 1 3 1.5012 1.5061 -0.0049
LiF+ lithium fluoride cation B3LYP/aug-cc-pVTZ 1 2 2.0380 2.0429 -0.0049
COBr2 Carbonic dibromide B3LYP/aug-cc-pVTZ 1 3 1.9388 1.9436 -0.0048
COBr2 Carbonic dibromide B3LYP/aug-cc-pVTZ 1 4 1.9388 1.9436 -0.0048
CH3CN- acetonitrile anion B3LYP/aug-cc-pVTZ 1 4 1.0931 1.0979 -0.0048
CH3CN- acetonitrile anion B3LYP/aug-cc-pVTZ 1 5 1.0931 1.0979 -0.0048
CH3CN- acetonitrile anion B3LYP/aug-cc-pVTZ 1 6 1.0931 1.0979 -0.0048
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Only show differences greater than 0.05 Ångstrom.