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Release 17bSeptember 2015
NIST Standard Reference Database 101
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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
N2O5 Dinitrogen pentoxide B3LYP/aug-cc-pVTZ 2 6 1.1883 3.0540 -1.8657
Ar2 Argon dimer B3LYP/TZVP 1 2 4.3659 6.1866 -1.8206
C2H8N2 Ethylenediamine B3LYP/6-31G* 3 8 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 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* 1 12 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
C2H8N2 Ethylenediamine B3LYP/6-31G* 2 9 1.0992 2.7567 -1.6575
HClO3 Chloric Acid B3LYP/6-31G* 2 5 0.9827 2.5713 -1.5886
C6H12 Cyclohexane B3LYP/6-31G* 2 5 1.5371 3.0568 -1.5196
HClO3 Chloric Acid B3LYP/aug-cc-pVTZ 2 5 0.9733 2.4848 -1.5116
Ar2 Argon dimer B3LYP/cc-pVTZ 1 2 4.3418 5.7399 -1.3981
N2O5 Dinitrogen pentoxide B3LYP/aug-cc-pVTZ 2 6 1.6574 3.0540 -1.3966
N2O5 Dinitrogen pentoxide B3LYP/aug-cc-pVTZ 3 5 1.1881 2.5724 -1.3843
FO2 Dioxygen monofluoride B3LYP/aug-cc-pVTZ 2 3 1.6177 2.9989 -1.3812
NaCN Sodium Cyanide B3LYP/aug-cc-pVDZ 2 3 2.1155 3.4195 -1.3040
NaCN Sodium Cyanide B3LYP/cc-pVDZ 2 3 2.1028 3.4028 -1.3000
NaCN Sodium Cyanide B3LYP/6-31G* 2 3 2.0979 3.3960 -1.2982
NaCN Sodium Cyanide B3LYP/6-31G** 2 3 2.0979 3.3960 -1.2982
NaCN Sodium Cyanide B3LYP/6-311G* 2 3 2.1080 3.4011 -1.2930
NaCN Sodium Cyanide B3LYP/3-21G 2 3 2.0512 3.3439 -1.2927
NaCN Sodium Cyanide B3LYP/6-31+G** 2 3 2.1157 3.4078 -1.2920
NaCN Sodium Cyanide B3LYP/cc-pCVTZ 2 3 2.1068 3.3969 -1.2901
NaCN Sodium Cyanide B3LYP/cc-pVTZ 2 3 2.1139 3.4029 -1.2890
NaCN Sodium Cyanide B3LYP/aug-cc-pVTZ 2 3 2.1155 3.4023 -1.2867
NaCN Sodium Cyanide B3LYP/TZVP 2 3 2.1181 3.4028 -1.2847
C6H12 Cyclohexane B3LYP/6-31G* 3 6 1.5371 2.7937 -1.2565
NaCN Sodium Cyanide B3LYP/3-21G 2 3 2.1189 3.3439 -1.2250
NaCN Sodium Cyanide B3LYP/6-31+G** 2 3 2.2090 3.4078 -1.1987
NaCN Sodium Cyanide B3LYP/cc-pVDZ 2 3 2.2060 3.4028 -1.1968
NaCN Sodium Cyanide B3LYP/aug-cc-pVDZ 2 3 2.2268 3.4195 -1.1928
NaCN Sodium Cyanide B3LYP/6-31G* 2 3 2.2044 3.3960 -1.1917
NaCN Sodium Cyanide B3LYP/6-31G** 2 3 2.2044 3.3960 -1.1917
NaCN Sodium Cyanide B3LYP/6-311G* 2 3 2.2174 3.4011 -1.1837
NaCN Sodium Cyanide B3LYP/aug-cc-pVTZ 2 3 2.2265 3.4023 -1.1758
NaCN Sodium Cyanide B3LYP/TZVP 2 3 2.2281 3.4028 -1.1747
NaCN Sodium Cyanide B3LYP/cc-pVTZ 2 3 2.2292 3.4029 -1.1737
Ar2 Argon dimer B3LYP/cc-pVDZ 1 2 4.1903 5.3604 -1.1701
NaCN Sodium Cyanide B3LYP/3-21G 1 3 2.1679 3.2382 -1.0703
NaCN Sodium Cyanide B3LYP/6-31+G** 1 3 2.2347 3.2991 -1.0644
NaCN Sodium Cyanide B3LYP/cc-pVDZ 1 3 2.2301 3.2877 -1.0576
NaCN Sodium Cyanide B3LYP/6-31G* 1 3 2.2246 3.2804 -1.0559
NaCN Sodium Cyanide B3LYP/6-31G** 1 3 2.2246 3.2804 -1.0559
NaCN Sodium Cyanide B3LYP/aug-cc-pVDZ 1 3 2.2466 3.2978 -1.0512
NaCN Sodium Cyanide B3LYP/TZVP 1 3 2.2408 3.2901 -1.0494
NaCN Sodium Cyanide B3LYP/aug-cc-pVTZ 1 3 2.2411 3.2869 -1.0458
NaCN Sodium Cyanide B3LYP/6-311G* 1 3 2.2376 3.2826 -1.0451
NaCN Sodium Cyanide B3LYP/cc-pVTZ 1 3 2.2420 3.2859 -1.0439
LiCN lithium cyanide B3LYP/6-31G** 1 2 1.9194 2.9620 -1.0426
LiCN lithium cyanide B3LYP/6-31G* 1 2 1.9194 2.9620 -1.0426
NaCN Sodium Cyanide B3LYP/cc-pCVTZ 1 3 2.2368 3.2775 -1.0407
LiCN lithium cyanide B3LYP/cc-pVDZ 1 2 1.9303 2.9705 -1.0402
LiCN lithium cyanide B3LYP/6-31+G** 1 2 1.9256 2.9653 -1.0397
LiCN lithium cyanide B3LYP/aug-cc-pVDZ 1 2 1.9241 2.9620 -1.0379
LiCN lithium cyanide B3LYP/TZVP 1 2 1.9166 2.9518 -1.0352
LiCN lithium cyanide B3LYP/6-311G* 1 2 1.9037 2.9354 -1.0317
LiCN lithium cyanide B3LYP/3-21G 1 2 1.9076 2.9374 -1.0298
LiCN lithium cyanide B3LYP/cc-pVTZ 1 2 1.9044 2.9298 -1.0254
LiCN lithium cyanide B3LYP/cc-pCVTZ 1 2 1.9041 2.9272 -1.0231
LiCN lithium cyanide B3LYP/aug-cc-pVTZ 1 2 1.9075 2.9296 -1.0222
N2O5 Dinitrogen pentoxide B3LYP/aug-cc-pVTZ 3 5 1.5699 2.5724 -1.0025
NeH neon hydrogen B3LYP/3-21G 1 2 2.3490 3.3227 -0.9737
Ar2 Argon dimer B3LYP/6-311G* 1 2 4.8430 5.7645 -0.9215
NaCN Sodium Cyanide B3LYP/aug-cc-pVTZ 1 3 2.3887 3.2869 -0.8982
NaCN Sodium Cyanide B3LYP/aug-cc-pVDZ 1 3 2.4039 3.2978 -0.8940
NaCN Sodium Cyanide B3LYP/cc-pVTZ 1 3 2.3920 3.2859 -0.8939
HBr- hydrogen bromide anion B3LYP/aug-cc-pVTZ 1 2 2.1938 3.0809 -0.8871
NaCN Sodium Cyanide B3LYP/6-311G* 1 3 2.3998 3.2826 -0.8829
NaCN Sodium Cyanide B3LYP/TZVP 1 3 2.4202 3.2901 -0.8699
AlH3+ aluminum trihydride cation B3LYP/aug-cc-pVTZ 1 3 1.5582 2.4247 -0.8665
NaCN Sodium Cyanide B3LYP/cc-pVDZ 1 3 2.4386 3.2877 -0.8492
NaCN Sodium Cyanide B3LYP/6-31+G** 1 3 2.4500 3.2991 -0.8491
NaCN Sodium Cyanide B3LYP/6-31G* 1 3 2.4320 3.2804 -0.8485
NaCN Sodium Cyanide B3LYP/6-31G** 1 3 2.4320 3.2804 -0.8485
LiCN lithium cyanide B3LYP/6-31G** 1 2 2.1677 2.9620 -0.7943
LiCN lithium cyanide B3LYP/6-31G* 1 2 2.1677 2.9620 -0.7943
LiCN lithium cyanide B3LYP/cc-pVDZ 1 2 2.1818 2.9705 -0.7887
LiCN lithium cyanide B3LYP/6-31+G** 1 2 2.1794 2.9653 -0.7859
LiCN lithium cyanide B3LYP/aug-cc-pVDZ 1 2 2.1786 2.9620 -0.7834
LiCN lithium cyanide B3LYP/TZVP 1 2 2.1710 2.9518 -0.7808
AlH3+ aluminum trihydride cation B3LYP/aug-cc-pVTZ 1 3 1.6461 2.4247 -0.7786
C2H3+ vinyl cation B3LYP/6-31G* 1 3 1.2890 2.0669 -0.7779
LiCN lithium cyanide B3LYP/6-311G* 1 2 2.1658 2.9354 -0.7696
LiCN lithium cyanide B3LYP/cc-pCVTZ 1 2 2.1605 2.9272 -0.7668
LiCN lithium cyanide B3LYP/aug-cc-pVTZ 1 2 2.1674 2.9296 -0.7623
C2H3+ vinyl cation B3LYP/aug-cc-pVTZ 1 3 1.2871 2.0442 -0.7572
Ar2 Argon dimer B3LYP/6-31+G** 1 2 4.9465 5.6994 -0.7529
LiCN lithium cyanide B3LYP/3-21G 1 2 2.2130 2.9374 -0.7244
HClO3 Chloric Acid B3LYP/6-31G* 1 3 1.4856 2.2072 -0.7216
NaCN Sodium Cyanide B3LYP/3-21G 1 3 2.5410 3.2382 -0.6972
HClO3 Chloric Acid B3LYP/aug-cc-pVTZ 1 3 1.4703 2.1597 -0.6894
H2- hydrogen diatomic anion B3LYP/aug-cc-pVTZ 1 2 0.7571 1.3880 -0.6309
H2O- water anion B3LYP/aug-cc-pVTZ 1 3 0.9713 1.5916 -0.6203
NeH neon hydrogen B3LYP/6-31G** 1 2 2.7590 3.3458 -0.5868
C2H5+ Ethyl cation B3LYP/aug-cc-pVTZ 1 3 1.3189 1.8973 -0.5785
NF3- Nitrogen trifluoride anion B3LYP/aug-cc-pVTZ 1 4 1.6344 2.2078 -0.5734
NeH neon hydrogen B3LYP/6-31G* 1 2 2.7756 3.3459 -0.5703
Al2 Aluminum diatomic B3LYP/6-31G* 1 2 2.5138 3.0654 -0.5517
Al2 Aluminum diatomic B3LYP/6-31G* 1 2 2.5138 3.0654 -0.5517
C2H6+ ethane cation B3LYP/6-31G* 1 2 1.4407 1.9638 -0.5230
Al2 Aluminum diatomic B3LYP/aug-cc-pVTZ 1 2 2.5073 3.0298 -0.5225
Al2 Aluminum diatomic B3LYP/aug-cc-pVTZ 1 2 2.5073 3.0298 -0.5225
C2H6+ ethane cation B3LYP/6-31G* 1 2 1.4440 1.9638 -0.5198
ClF- clorine monofluoride anion B3LYP/aug-cc-pVTZ 1 2 2.2764 2.7855 -0.5091
Be2 Beryllium diatomic B3LYP/6-31G* 1 2 2.0066 2.5136 -0.5070
Be2 Beryllium diatomic B3LYP/6-31G* 1 2 2.0069 2.5136 -0.5067
NF3- Nitrogen trifluoride anion B3LYP/6-31G* 1 4 1.6296 2.1289 -0.4993
Be2 Beryllium diatomic B3LYP/cc-pVDZ 1 2 2.0144 2.5083 -0.4939
Be2 Beryllium diatomic B3LYP/aug-cc-pVDZ 1 2 2.0143 2.5028 -0.4884
Be2 Beryllium diatomic B3LYP/cc-pVTZ 1 2 2.0032 2.4834 -0.4802
Be2 Beryllium diatomic B3LYP/cc-pVTZ 1 2 2.0035 2.4834 -0.4799
Be2 Beryllium diatomic B3LYP/aug-cc-pVTZ 1 2 2.0028 2.4823 -0.4795
Ar2 Argon dimer B3LYP/aug-cc-pVDZ 1 2 4.3388 4.8152 -0.4764
NeH neon hydrogen B3LYP/cc-pVDZ 1 2 2.7451 3.2035 -0.4584
GaAs Gallium arsenide B3LYP/3-21G 1 2 2.1827 2.6368 -0.4541
B2+ Boron diatomic cation B3LYP/3-21G 1 2 1.8622 2.3121 -0.4499
BrF- bromine fluoride anion B3LYP/aug-cc-pVTZ 1 2 2.3398 2.7882 -0.4484
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
HCNH HCNH B3LYP/6-31G* 3 4 2.5329 2.9589 -0.4260
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
Mg2 Magnesium diatomic B3LYP/TZVP 1 2 9.4322 9.8524 -0.4202
Be2 Beryllium diatomic B3LYP/TZVP 1 2 2.0057 2.3627 -0.3570
B2+ Boron diatomic cation B3LYP/6-31G* 1 2 1.8258 2.1785 -0.3527
B2+ Boron diatomic cation B3LYP/6-31G** 1 2 1.8258 2.1785 -0.3527
B2+ Boron diatomic cation B3LYP/aug-cc-pVTZ 1 2 1.8205 2.1730 -0.3526
B2+ Boron diatomic cation B3LYP/cc-pVTZ 1 2 1.8193 2.1718 -0.3525
B2+ Boron diatomic cation B3LYP/cc-pVDZ 1 2 1.8320 2.1771 -0.3451
B2+ Boron diatomic cation B3LYP/6-31+G** 1 2 1.8260 2.1708 -0.3448
B2+ Boron diatomic cation B3LYP/6-311G* 1 2 1.8227 2.1658 -0.3431
B2+ Boron diatomic cation B3LYP/aug-cc-pVDZ 1 2 1.8348 2.1769 -0.3421
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
BeMg Beryllium Magnesium B3LYP/cc-pVTZ 1 2 2.8218 3.1396 -0.3178
SF2- sulfur difluoride anion B3LYP/aug-cc-pVDZ 1 3 1.8861 2.1975 -0.3114
LiCN lithium cyanide B3LYP/3-21G 1 2 1.9076 2.2131 -0.3055
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
NH3NH3 Ammonia Dimer B3LYP/aug-cc-pVTZ 1 3 2.3008 2.5780 -0.2771
NaCN Sodium Cyanide B3LYP/3-21G 1 3 2.1679 2.4401 -0.2722
LiCN lithium cyanide B3LYP/cc-pVTZ 1 2 1.9044 2.1671 -0.2627
NH3NH3 Ammonia Dimer B3LYP/aug-cc-pVDZ 1 3 2.2994 2.5615 -0.2621
LiMg Lithium magnesium B3LYP/aug-cc-pVTZ 1 2 3.1045 3.3666 -0.2621
LiCN lithium cyanide B3LYP/6-311G* 1 2 1.9037 2.1656 -0.2619
C3H8S2 1,3-Propanedithiol B3LYP/aug-cc-pVTZ 7 9 1.0833 1.3449 -0.2615
C3H8S2 1,3-Propanedithiol B3LYP/aug-cc-pVTZ 6 8 1.0833 1.3449 -0.2615
NH3NH3 Ammonia Dimer B3LYP/TZVP 1 3 2.2365 2.4980 -0.2615
LiCN lithium cyanide B3LYP/aug-cc-pVTZ 1 2 1.9075 2.1672 -0.2597
NH3NH3 Ammonia Dimer B3LYP/aug-cc-pVTZ 1 3 2.3193 2.5780 -0.2586
NH3NH3 Ammonia Dimer B3LYP/aug-cc-pVTZ 1 3 2.3194 2.5780 -0.2586
LiCN lithium cyanide B3LYP/cc-pCVTZ 1 2 1.9041 2.1605 -0.2563
LiCN lithium cyanide B3LYP/TZVP 1 2 1.9166 2.1710 -0.2544
LiCN lithium cyanide B3LYP/aug-cc-pVDZ 1 2 1.9241 2.1784 -0.2543
LiCN lithium cyanide B3LYP/6-31+G** 1 2 1.9256 2.1792 -0.2536
LiCN lithium cyanide B3LYP/cc-pVDZ 1 2 1.9303 2.1816 -0.2513
LiCN lithium cyanide B3LYP/6-31G** 1 2 1.9194 2.1675 -0.2481
LiCN lithium cyanide B3LYP/6-31G* 1 2 1.9194 2.1675 -0.2481
SF2- sulfur difluoride anion B3LYP/6-31G* 1 3 1.8426 2.0831 -0.2405
NaBe Sodium Beryllium B3LYP/aug-cc-pVTZ 1 2 2.8925 3.1245 -0.2320
H2OH2O water dimer B3LYP/6-31G* 1 3 1.9354 2.1634 -0.2281
Si2 Silicon diatomic B3LYP/6-31G* 1 2 2.0682 2.2865 -0.2184
C2H6O2S Dimethyl sulfone B3LYP/aug-cc-pVTZ 1 5 1.5753 1.7920 -0.2167
C2H6O2S Dimethyl sulfone B3LYP/aug-cc-pVTZ 1 4 1.5753 1.7920 -0.2167
Li2- lithium dimer anion B3LYP/aug-cc-pVTZ 1 2 3.0289 3.2449 -0.2160
NaCN Sodium Cyanide B3LYP/6-31+G** 1 3 2.2347 2.4500 -0.2153
NH3NH3 Ammonia Dimer B3LYP/cc-pVTZ 1 3 2.2930 2.5045 -0.2115
NaCN Sodium Cyanide B3LYP/cc-pVDZ 1 3 2.2301 2.4387 -0.2085
NH3NH3 Ammonia Dimer B3LYP/TZVP 1 3 2.2903 2.4980 -0.2077
NaCN Sodium Cyanide B3LYP/6-31G** 1 3 2.2246 2.4321 -0.2075
NaCN Sodium Cyanide B3LYP/6-31G* 1 3 2.2246 2.4321 -0.2075
NaCN Sodium Cyanide B3LYP/TZVP 1 3 2.2408 2.4476 -0.2069
NaCN Sodium Cyanide B3LYP/6-311G* 1 3 2.2376 2.4397 -0.2021
NF3- Nitrogen trifluoride anion B3LYP/6-31G* 1 2 1.4281 1.6296 -0.2015
NF3- Nitrogen trifluoride anion B3LYP/6-31G* 1 3 1.4281 1.6296 -0.2015
Si2 Silicon diatomic B3LYP/aug-cc-pVTZ 1 2 2.0654 2.2637 -0.1983
NaCN Sodium Cyanide B3LYP/cc-pVTZ 1 3 2.2420 2.4400 -0.1980
NaCN Sodium Cyanide B3LYP/aug-cc-pVTZ 1 3 2.2411 2.4391 -0.1980
NaCN Sodium Cyanide B3LYP/aug-cc-pVDZ 1 3 2.2466 2.4417 -0.1951
H2OH2O water dimer B3LYP/3-21G 1 3 1.7498 1.9379 -0.1881
H2OH2O water dimer B3LYP/3-21G 1 3 1.7506 1.9379 -0.1873
SF2- sulfur difluoride anion B3LYP/aug-cc-pVTZ 1 2 1.6760 1.8629 -0.1869
C2H3+ vinyl cation B3LYP/6-31G* 1 2 1.1036 1.2890 -0.1854
SF2- sulfur difluoride anion B3LYP/aug-cc-pVDZ 1 2 1.7107 1.8862 -0.1756
BCl- boron monochloride anion B3LYP/aug-cc-pVTZ 1 2 1.8916 2.0668 -0.1751
NaH+ sodium hydride cation B3LYP/aug-cc-pVTZ 1 2 2.5730 2.7451 -0.1721
NaH+ sodium hydride cation B3LYP/aug-cc-pVTZ 1 2 2.5731 2.7451 -0.1720
SF2- sulfur difluoride anion B3LYP/cc-pVTZ 1 2 1.6834 1.8553 -0.1719
AlP Aluminum monophosphide B3LYP/3-21G 1 2 2.1434 2.3029 -0.1595
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
C2Cl4 Tetrachloroethylene B3LYP/aug-cc-pVTZ 1 3 1.5793 1.7253 -0.1459
C2Cl4 Tetrachloroethylene B3LYP/aug-cc-pVTZ 2 5 1.5793 1.7253 -0.1459
C2Cl4 Tetrachloroethylene B3LYP/aug-cc-pVTZ 1 4 1.5793 1.7253 -0.1459
C2Cl4 Tetrachloroethylene B3LYP/aug-cc-pVTZ 2 6 1.5793 1.7253 -0.1459
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
AlP Aluminum monophosphide B3LYP/6-31+G** 1 2 2.0940 2.2366 -0.1426
AlP Aluminum monophosphide B3LYP/6-31G* 1 2 2.0932 2.2356 -0.1424
AlP Aluminum monophosphide B3LYP/6-31G** 1 2 2.0932 2.2356 -0.1424
AlP Aluminum monophosphide B3LYP/6-311G* 1 2 2.0868 2.2290 -0.1422
AlP Aluminum monophosphide B3LYP/TZVP 1 2 2.0943 2.2356 -0.1413
GaN Gallium mononitride B3LYP/cc-pVTZ 1 2 1.7210 1.8616 -0.1406
NaO sodium monoxide B3LYP/3-21G 1 2 1.8889 2.0287 -0.1399
NaO sodium monoxide B3LYP/3-21G 1 2 1.8889 2.0287 -0.1399
LiO- lithium oxide anion B3LYP/6-31G* 1 2 1.6151 1.7549 -0.1398
AlP Aluminum monophosphide B3LYP/aug-cc-pVDZ 1 2 2.1100 2.2497 -0.1397
AlP Aluminum monophosphide B3LYP/aug-cc-pVTZ 1 2 2.0915 2.2308 -0.1394
B2Cl4 Diboron tetrachloride B3LYP/aug-cc-pVTZ 1 2 1.5454 1.6848 -0.1393
AlP Aluminum monophosphide B3LYP/cc-pVTZ 1 2 2.0907 2.2298 -0.1391
SF2- sulfur difluoride anion B3LYP/6-31G* 1 2 1.7043 1.8430 -0.1387
NH3NH3 Ammonia Dimer B3LYP/6-31G* 1 3 2.2812 2.4198 -0.1386
AlP Aluminum monophosphide B3LYP/cc-pVDZ 1 2 2.1068 2.2453 -0.1385
NH3NH3 Ammonia Dimer B3LYP/6-31G* 1 3 2.2812 2.4194 -0.1382
C4H4 cyclobutadiene B3LYP/6-31G* 1 2 1.4405 1.5783 -0.1377
C4H4 cyclobutadiene B3LYP/6-31G* 3 4 1.4405 1.5783 -0.1377
CF2ClCFCl2 Ethane, 1,1,2-trichloro-1,2,2-trifluoro- B3LYP/aug-cc-pVTZ 1 5 1.6381 1.7745 -0.1364
AlH3+ aluminum trihydride cation B3LYP/aug-cc-pVTZ 1 3 1.5582 1.6934 -0.1352
AlH3+ aluminum trihydride cation B3LYP/aug-cc-pVTZ 1 4 1.5582 1.6934 -0.1352
C4F4 tetrafluorcyclobutadiene B3LYP/cc-pVDZ 3 4 1.4416 1.5736 -0.1321
C4F4 tetrafluorcyclobutadiene B3LYP/cc-pVDZ 1 2 1.4416 1.5736 -0.1321
CCl- carbon monochloride anion B3LYP/aug-cc-pVTZ 1 2 1.8968 2.0279 -0.1311
ZnCH2 Zinc methylene B3LYP/6-31G* 1 2 1.7899 1.9205 -0.1305
NaCN Sodium Cyanide B3LYP/3-21G 2 3 2.0512 2.1810 -0.1299
ClF3 Chlorine trifluoride B3LYP/aug-cc-pVTZ 1 2 1.6254 1.7526 -0.1272
AlN Aluminum nitride B3LYP/aug-cc-pVTZ 1 2 1.6810 1.8082 -0.1272
SeOCl2 selenium oxychloride B3LYP/aug-cc-pVTZ 1 3 2.1125 2.2390 -0.1265
SeOCl2 selenium oxychloride B3LYP/aug-cc-pVTZ 1 4 2.1125 2.2390 -0.1265
NH3NH3 Ammonia Dimer B3LYP/cc-pVDZ 1 3 2.2783 2.4039 -0.1255
ClF3 Chlorine trifluoride B3LYP/TZVP 1 2 1.6558 1.7808 -0.1251
SiP Silicon monophosphide B3LYP/3-21G 1 2 2.0467 2.1716 -0.1249
Ar2 Argon dimer B3LYP/6-31G** 1 2 4.2139 4.3386 -0.1247
Ar2 Argon dimer B3LYP/6-31G* 1 2 4.2139 4.3385 -0.1246
ClF3 Chlorine trifluoride B3LYP/cc-pVTZ 1 2 1.6267 1.7510 -0.1243
C4F4 tetrafluorcyclobutadiene B3LYP/6-31G* 1 2 1.4391 1.5631 -0.1240
C4F4 tetrafluorcyclobutadiene B3LYP/6-31G* 3 4 1.4391 1.5631 -0.1240
ClF3 Chlorine trifluoride B3LYP/cc-pV(T+d)Z 1 2 1.6175 1.7406 -0.1231
ClF3 Chlorine trifluoride B3LYP/cc-pCVTZ 1 2 1.6177 1.7404 -0.1226
B2 Boron diatomic B3LYP/aug-cc-pVDZ 1 2 1.5313 1.6531 -0.1218
B2 Boron diatomic B3LYP/aug-cc-pVDZ 1 2 1.5313 1.6531 -0.1218
B2 Boron diatomic B3LYP/6-311G* 1 2 1.5182 1.6399 -0.1217
B2 Boron diatomic B3LYP/6-311G* 1 2 1.5183 1.6399 -0.1216
NaO sodium monoxide B3LYP/6-31G** 1 2 1.9220 2.0430 -0.1211
NaO sodium monoxide B3LYP/6-31G** 1 2 1.9220 2.0430 -0.1211
LiH+ lithium hydride cation B3LYP/aug-cc-pVTZ 1 2 2.1973 2.3182 -0.1209
B2 Boron diatomic B3LYP/3-21G 1 2 1.5311 1.6518 -0.1207
B2 Boron diatomic B3LYP/3-21G 1 2 1.5311 1.6518 -0.1207
NaO sodium monoxide B3LYP/6-31G* 1 2 1.9220 2.0425 -0.1205
NaO sodium monoxide B3LYP/6-31G* 1 2 1.9220 2.0425 -0.1205
NaO sodium monoxide B3LYP/6-31G* 1 2 1.9220 2.0425 -0.1205
NaO sodium monoxide B3LYP/6-31G* 1 2 1.9220 2.0425 -0.1205
B2 Boron diatomic B3LYP/cc-pVDZ 1 2 1.5322 1.6526 -0.1203
B2 Boron diatomic B3LYP/cc-pVDZ 1 2 1.5322 1.6526 -0.1203
B2 Boron diatomic B3LYP/cc-pVTZ 1 2 1.5162 1.6364 -0.1201
B2 Boron diatomic B3LYP/cc-pVTZ 1 2 1.5163 1.6364 -0.1201
B2 Boron diatomic B3LYP/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
AlH3 aluminum trihydride B3LYP/3-21G 1 2 1.4854 1.6050 -0.1197
AlH3 aluminum trihydride B3LYP/3-21G 1 3 1.4854 1.6050 -0.1197
AlH3 aluminum trihydride B3LYP/3-21G 1 4 1.4854 1.6050 -0.1197
ClF3 Chlorine trifluoride B3LYP/aug-cc-pVDZ 1 2 1.6569 1.7764 -0.1195
ClF3 Chlorine trifluoride B3LYP/6-311G* 1 2 1.6668 1.7859 -0.1191
LiO lithium oxide B3LYP/3-21G 1 2 1.5569 1.6751 -0.1182
LiO lithium oxide B3LYP/3-21G 1 2 1.5569 1.6751 -0.1182
ClF3 Chlorine trifluoride B3LYP/6-31+G** 1 2 1.6543 1.7722 -0.1178
B2 Boron diatomic B3LYP/6-31G** 1 2 1.5239 1.6407 -0.1168
B2 Boron diatomic B3LYP/6-31G* 1 2 1.5239 1.6407 -0.1168
B2 Boron diatomic B3LYP/6-31G** 1 2 1.5239 1.6407 -0.1168
B2 Boron diatomic B3LYP/6-31G* 1 2 1.5239 1.6404 -0.1165
BeN Beryllium mononitride B3LYP/aug-cc-pVDZ 1 2 1.4990 1.6134 -0.1144
LiBe Lithium Beryllium B3LYP/aug-cc-pVTZ 1 2 2.5632 2.6768 -0.1136
BeN Beryllium mononitride B3LYP/aug-cc-pVTZ 1 2 1.4901 1.6020 -0.1119
BeN Beryllium mononitride B3LYP/6-31G* 1 2 1.4951 1.6066 -0.1115
BeN Beryllium mononitride B3LYP/cc-pVTZ 1 2 1.4891 1.6000 -0.1109
ClF3 Chlorine trifluoride B3LYP/cc-pVDZ 1 2 1.6690 1.7790 -0.1101
C4F4 tetrafluorcyclobutadiene B3LYP/cc-pVDZ 1 4 1.3320 1.4416 -0.1095
C4F4 tetrafluorcyclobutadiene B3LYP/cc-pVDZ 2 3 1.3320 1.4416 -0.1095
NaO sodium monoxide B3LYP/TZVP 1 2 1.9669 2.0763 -0.1094
HCN- Hydrogen cyanide anion B3LYP/aug-cc-pVTZ 1 2 1.0717 1.1804 -0.1086
BeN Beryllium mononitride B3LYP/cc-pVDZ 1 2 1.4978 1.6064 -0.1086
Si2 Silicon diatomic B3LYP/6-311+G(3df,2p) 1 2 2.1588 2.2670 -0.1082
C4F4 tetrafluorcyclobutadiene B3LYP/6-31G* 1 4 1.3313 1.4391 -0.1078
C4F4 tetrafluorcyclobutadiene B3LYP/6-31G* 2 3 1.3313 1.4391 -0.1078
ClF3 Chlorine trifluoride B3LYP/6-31G* 1 2 1.6505 1.7570 -0.1065
ClF3 Chlorine trifluoride B3LYP/6-31G** 1 2 1.6505 1.7570 -0.1065
NaCN Sodium Cyanide B3LYP/6-31G** 2 3 2.0979 2.2039 -0.1061
NaCN Sodium Cyanide B3LYP/6-31G* 2 3 2.0979 2.2039 -0.1061
C4F4 tetrafluorcyclobutadiene B3LYP/aug-cc-pVDZ 1 2 1.4412 1.5470 -0.1057
C4F4 tetrafluorcyclobutadiene B3LYP/aug-cc-pVDZ 3 4 1.4412 1.5470 -0.1057
AlH3 aluminum trihydride B3LYP/cc-pVDZ 1 4 1.4854 1.5905 -0.1052
AlH3 aluminum trihydride B3LYP/cc-pVDZ 1 3 1.4854 1.5905 -0.1052
AlH3 aluminum trihydride B3LYP/cc-pVDZ 1 2 1.4854 1.5905 -0.1052
SiP Silicon monophosphide B3LYP/6-311G* 1 2 1.9877 2.0912 -0.1036
NaO sodium monoxide B3LYP/6-31+G** 1 2 1.9635 2.0668 -0.1032
NaO sodium monoxide B3LYP/6-31+G** 1 2 1.9635 2.0668 -0.1032
C2+ carbon diatomic cation B3LYP/3-21G 1 2 1.3362 1.4392 -0.1030
NaCN Sodium Cyanide B3LYP/cc-pVDZ 2 3 2.1028 2.2056 -0.1028
C4F4 tetrafluorcyclobutadiene B3LYP/aug-cc-pVDZ 1 4 1.3389 1.4412 -0.1023
C4F4 tetrafluorcyclobutadiene B3LYP/aug-cc-pVDZ 2 3 1.3389 1.4412 -0.1023
S8 Octasulfur B3LYP/aug-cc-pVTZ 2 8 1.9742 2.0762 -0.1020
S8 Octasulfur B3LYP/aug-cc-pVTZ 3 7 1.9742 2.0762 -0.1020
S8 Octasulfur B3LYP/aug-cc-pVTZ 4 6 1.9742 2.0762 -0.1020
S8 Octasulfur B3LYP/aug-cc-pVTZ 1 5 1.9742 2.0762 -0.1020
S8 Octasulfur B3LYP/aug-cc-pVTZ 1 8 1.9742 2.0762 -0.1020
S8 Octasulfur B3LYP/aug-cc-pVTZ 2 7 1.9742 2.0762 -0.1020
S8 Octasulfur B3LYP/aug-cc-pVTZ 3 6 1.9742 2.0762 -0.1020
S8 Octasulfur B3LYP/aug-cc-pVTZ 4 5 1.9742 2.0762 -0.1020
AlH3 aluminum trihydride B3LYP/6-31G** 1 4 1.4854 1.5863 -0.1010
AlH3 aluminum trihydride B3LYP/6-31G** 1 3 1.4854 1.5863 -0.1010
AlH3 aluminum trihydride B3LYP/6-31G** 1 2 1.4854 1.5863 -0.1010
AlH3 aluminum trihydride B3LYP/6-31+G** 1 2 1.4854 1.5862 -0.1009
AlH3 aluminum trihydride B3LYP/6-31+G** 1 3 1.4854 1.5862 -0.1009
AlH3 aluminum trihydride B3LYP/6-31+G** 1 4 1.4854 1.5862 -0.1009
SiP Silicon monophosphide B3LYP/6-31G* 1 2 1.9949 2.0952 -0.1003
SiP Silicon monophosphide B3LYP/6-31G** 1 2 1.9949 2.0952 -0.1003
B2 Boron diatomic B3LYP/3-21G 1 2 1.5311 1.6313 -0.1002
B2 Boron diatomic B3LYP/3-21G 1 2 1.5311 1.6313 -0.1002
SiP Silicon monophosphide B3LYP/6-31+G** 1 2 1.9951 2.0952 -0.1001
ZnCH2 Zinc methylene B3LYP/6-31G* 1 2 1.7899 1.8895 -0.0996
NaCN Sodium Cyanide B3LYP/6-311G* 2 3 2.1080 2.2074 -0.0993
NO3+ nitrogen trioxide cation B3LYP/aug-cc-pVTZ 1 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
AlH3 aluminum trihydride B3LYP/6-311G* 1 3 1.4854 1.5841 -0.0987
AlH3 aluminum trihydride B3LYP/6-311G* 1 4 1.4854 1.5841 -0.0987
AlH3 aluminum trihydride B3LYP/6-311G* 1 2 1.4854 1.5841 -0.0987
LiO lithium oxide B3LYP/6-311G* 1 2 1.5863 1.6847 -0.0984
LiO lithium oxide B3LYP/6-311G* 1 2 1.5863 1.6847 -0.0984
NO3+ nitrogen trioxide cation B3LYP/cc-pVTZ 1 4 1.2190 1.3174 -0.0984
NO3+ nitrogen trioxide cation B3LYP/cc-pVTZ 1 3 1.2190 1.3174 -0.0984
NaCN Sodium Cyanide B3LYP/cc-pVTZ 2 3 2.1139 2.2122 -0.0983
NO3+ nitrogen trioxide cation B3LYP/cc-pVTZ 1 4 1.2191 1.3174 -0.0983
NO3+ nitrogen trioxide cation B3LYP/cc-pVTZ 1 3 1.2191 1.3174 -0.0983
B2 Boron diatomic B3LYP/6-311G* 1 2 1.5182 1.6159 -0.0976
B2 Boron diatomic B3LYP/6-311G* 1 2 1.5183 1.6159 -0.0976
NO3 Nitrogen trioxide B3LYP/aug-cc-pVTZ 1 2 1.2317 1.3290 -0.0974
NO3 Nitrogen trioxide B3LYP/aug-cc-pVTZ 1 2 1.2317 1.3290 -0.0974
AlH3 aluminum trihydride B3LYP/cc-pVTZ 1 3 1.4854 1.5826 -0.0972
AlH3 aluminum trihydride B3LYP/cc-pVTZ 1 3 1.4854 1.5826 -0.0972
AlH3 aluminum trihydride B3LYP/cc-pVTZ 1 4 1.4854 1.5826 -0.0972
AlH3 aluminum trihydride B3LYP/cc-pVTZ 1 4 1.4854 1.5826 -0.0972
AlH3 aluminum trihydride B3LYP/cc-pVTZ 1 2 1.4854 1.5826 -0.0972
AlH3 aluminum trihydride B3LYP/cc-pVTZ 1 2 1.4854 1.5826 -0.0972
SiP Silicon monophosphide B3LYP/cc-pVTZ 1 2 1.9883 2.0853 -0.0970
SiP Silicon monophosphide B3LYP/cc-pVDZ 1 2 2.0026 2.0993 -0.0967
LiO lithium oxide B3LYP/6-31G* 1 2 1.6012 1.6979 -0.0967
LiO lithium oxide B3LYP/6-31G* 1 2 1.6012 1.6979 -0.0967
LiO lithium oxide B3LYP/6-31G* 1 2 1.6012 1.6979 -0.0967
LiO lithium oxide B3LYP/6-31G* 1 2 1.6012 1.6979 -0.0967
LiO lithium oxide B3LYP/6-31G** 1 2 1.6012 1.6979 -0.0967
LiO lithium oxide B3LYP/6-31G** 1 2 1.6012 1.6979 -0.0967
SiP Silicon monophosphide B3LYP/aug-cc-pVTZ 1 2 1.9888 2.0854 -0.0967
SiP Silicon monophosphide B3LYP/aug-cc-pVDZ 1 2 2.0044 2.1010 -0.0965
BH- boron monohydride anion B3LYP/6-31G* 1 2 1.2156 1.3121 -0.0965
B2 Boron diatomic B3LYP/aug-cc-pVDZ 1 2 1.5313 1.6276 -0.0963
B2 Boron diatomic B3LYP/aug-cc-pVDZ 1 2 1.5313 1.6276 -0.0963
B2 Boron diatomic B3LYP/cc-pVTZ 1 2 1.5162 1.6125 -0.0962
B2 Boron diatomic B3LYP/cc-pVTZ 1 2 1.5163 1.6125 -0.0962
NO3+ nitrogen trioxide cation B3LYP/aug-cc-pVDZ 1 3 1.2253 1.3213 -0.0960
NO3+ nitrogen trioxide cation B3LYP/aug-cc-pVDZ 1 4 1.2253 1.3213 -0.0960
NO3+ nitrogen trioxide cation B3LYP/aug-cc-pVDZ 1 4 1.2253 1.3213 -0.0960
NO3+ nitrogen trioxide cation B3LYP/aug-cc-pVDZ 1 3 1.2253 1.3213 -0.0960
NO3+ nitrogen trioxide cation B3LYP/6-31G* 1 3 1.2278 1.3238 -0.0960
NO3+ nitrogen trioxide cation B3LYP/6-31G* 1 4 1.2278 1.3238 -0.0960
NO3+ nitrogen trioxide cation B3LYP/6-31G* 1 4 1.2278 1.3238 -0.0960
NO3+ nitrogen trioxide cation B3LYP/6-31G* 1 3 1.2278 1.3238 -0.0960
B2 Boron diatomic B3LYP/cc-pVDZ 1 2 1.5322 1.6277 -0.0955
B2 Boron diatomic B3LYP/cc-pVDZ 1 2 1.5322 1.6277 -0.0955
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
NaCN Sodium Cyanide B3LYP/aug-cc-pVTZ 2 3 2.1155 2.2106 -0.0951
NaCN Sodium Cyanide B3LYP/aug-cc-pVDZ 2 3 2.1155 2.2106 -0.0951
B2 Boron diatomic B3LYP/6-31+G** 1 2 1.5254 1.6201 -0.0946
B2 Boron diatomic B3LYP/6-31+G** 1 2 1.5255 1.6201 -0.0946
NaCN Sodium Cyanide B3LYP/TZVP 2 3 2.1181 2.2119 -0.0938
B2 Boron diatomic B3LYP/6-31G* 1 2 1.5239 1.6175 -0.0937
B2 Boron diatomic B3LYP/6-31G** 1 2 1.5239 1.6175 -0.0937
B2 Boron diatomic B3LYP/6-31G** 1 2 1.5239 1.6175 -0.0936
NaCN Sodium Cyanide B3LYP/6-31+G** 2 3 2.1157 2.2090 -0.0933
CH3OH- Methyl alcohol anion B3LYP/3-21G 2 6 1.8033 1.8933 -0.0900
NCl- nitrogen monochloride anion B3LYP/aug-cc-pVTZ 1 2 1.7857 1.8741 -0.0884
LiO lithium oxide B3LYP/6-31+G** 1 2 1.6196 1.7078 -0.0882
LiO lithium oxide B3LYP/6-31+G** 1 2 1.6196 1.7078 -0.0882
HCCN cyanomethylene B3LYP/aug-cc-pVDZ 1 2 1.2937 1.3807 -0.0870
HCCN cyanomethylene B3LYP/cc-pVDZ 1 2 1.2949 1.3816 -0.0867
HCCN cyanomethylene B3LYP/6-311G* 1 2 1.2856 1.3721 -0.0865
C2+ carbon diatomic cation B3LYP/aug-cc-pVTZ 1 2 1.3173 1.4036 -0.0863
C2+ carbon diatomic cation B3LYP/cc-pVTZ 1 2 1.3174 1.4034 -0.0859
HCCN cyanomethylene B3LYP/6-31G* 1 2 1.2903 1.3761 -0.0858
HCCN cyanomethylene B3LYP/6-31+G** 1 2 1.2917 1.3774 -0.0858
HCCN cyanomethylene B3LYP/3-21G 1 2 1.2810 1.3667 -0.0857
C2+ carbon diatomic cation B3LYP/6-31G** 1 2 1.3242 1.4097 -0.0855
C2+ carbon diatomic cation B3LYP/6-31G* 1 2 1.3242 1.4097 -0.0855
C2+ carbon diatomic cation B3LYP/6-31G* 1 2 1.3242 1.4097 -0.0855
HCCN cyanomethylene B3LYP/cc-pVTZ 1 2 1.2826 1.3681 -0.0855
HCCN cyanomethylene B3LYP/6-31G** 1 2 1.2905 1.3759 -0.0854
HCCN cyanomethylene B3LYP/aug-cc-pVTZ 1 2 1.2826 1.3679 -0.0854
C2+ carbon diatomic cation B3LYP/aug-cc-pVDZ 1 2 1.3303 1.4155 -0.0852
C2+ carbon diatomic cation B3LYP/6-31+G** 1 2 1.3243 1.4093 -0.0850
C2+ carbon diatomic cation B3LYP/TZVP 1 2 1.3161 1.4009 -0.0848
HCCN cyanomethylene B3LYP/TZVP 1 2 1.2839 1.3687 -0.0847
C2+ carbon diatomic cation B3LYP/6-311G* 1 2 1.3213 1.4059 -0.0847
CH3OH- Methyl alcohol anion B3LYP/cc-pVDZ 2 6 1.7276 1.8123 -0.0846
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
C2O4-- oxalate anion B3LYP/aug-cc-pVTZ 1 2 1.4920 1.5726 -0.0807
HCNH HCNH B3LYP/6-31G* 2 3 2.0650 2.1456 -0.0806
C3H8S2 1,3-Propanedithiol B3LYP/aug-cc-pVTZ 3 7 1.7567 1.8372 -0.0805
C3H8S2 1,3-Propanedithiol B3LYP/aug-cc-pVTZ 2 6 1.7567 1.8372 -0.0805
ClOO chloroperoxy radical B3LYP/aug-cc-pVTZ 2 3 1.1953 1.2750 -0.0797
ClOO chloroperoxy radical B3LYP/aug-cc-pVTZ 2 3 1.1953 1.2750 -0.0797
NO3+ nitrogen trioxide cation B3LYP/aug-cc-pVTZ 1 2 1.1314 1.2105 -0.0792
ClF3 Chlorine trifluoride B3LYP/3-21G 1 2 1.7789 1.8569 -0.0780
CO Carbon monoxide B3LYP/6-31G* 1 2 1.1379 1.2149 -0.0770
CO Carbon monoxide B3LYP/6-31G* 1 2 1.1379 1.2149 -0.0770
CH3OH- Methyl alcohol anion B3LYP/6-31G** 2 6 1.7851 1.8615 -0.0764
CP+ carbon monophosphide cation B3LYP/6-31G* 1 2 1.5568 1.6324 -0.0755
CP+ carbon monophosphide cation B3LYP/aug-cc-pVTZ 1 2 1.5510 1.6265 -0.0755
CF3CN Acetonitrile, trifluoro- B3LYP/aug-cc-pVTZ 1 2 1.4166 1.4921 -0.0755
SiC silicon monocarbide B3LYP/6-31G* 1 2 1.6487 1.7237 -0.0751
SiC silicon monocarbide B3LYP/6-31G* 1 2 1.6487 1.7237 -0.0751
SiC silicon monocarbide B3LYP/aug-cc-pVDZ 1 2 1.6601 1.7348 -0.0747
SiC silicon monocarbide B3LYP/aug-cc-pVDZ 1 2 1.6601 1.7348 -0.0747
CF- carbon monofluoride anion B3LYP/aug-cc-pVTZ 1 2 1.3797 1.4544 -0.0747
SiC silicon monocarbide B3LYP/cc-pVDZ 1 2 1.6594 1.7338 -0.0744
SiC silicon monocarbide B3LYP/cc-pVDZ 1 2 1.6594 1.7338 -0.0744
N2O5 Dinitrogen pentoxide B3LYP/aug-cc-pVTZ 1 3 1.3975 1.4715 -0.0740
SiC silicon monocarbide B3LYP/TZVP 1 2 1.6519 1.7259 -0.0740
SiC silicon monocarbide B3LYP/TZVP 1 2 1.6519 1.7259 -0.0740
HCCN cyanomethylene B3LYP/cc-pVTZ 1 2 1.2942 1.3681 -0.0739
HCCN cyanomethylene B3LYP/aug-cc-pVTZ 1 2 1.2942 1.3679 -0.0737
LiCl+ lithium chloride cation B3LYP/aug-cc-pVTZ 1 2 2.3873 2.4609 -0.0736
HCCN cyanomethylene B3LYP/TZVP 1 2 1.2952 1.3687 -0.0735
SiC silicon monocarbide B3LYP/cc-pVTZ 1 2 1.6461 1.7195 -0.0734
SiC silicon monocarbide B3LYP/cc-pVTZ 1 2 1.6461 1.7195 -0.0734
HCCN cyanomethylene B3LYP/cc-pVDZ 1 2 1.3092 1.3816 -0.0724
HCCN cyanomethylene B3LYP/aug-cc-pVDZ 1 2 1.3087 1.3807 -0.0720
NaCl+ sodium chloride cation B3LYP/aug-cc-pVTZ 1 2 2.8027 2.8747 -0.0720
BC boron monocarbide B3LYP/6-31G* 1 2 1.4206 1.4922 -0.0716
NeH neon hydrogen B3LYP/6-311G* 1 2 2.9848 3.0564 -0.0716
HCCN cyanomethylene B3LYP/6-311G* 1 2 1.3005 1.3721 -0.0716
CH3OH- Methyl alcohol anion B3LYP/6-31G* 2 6 1.8013 1.8726 -0.0713
HCCN cyanomethylene B3LYP/6-31+G** 1 2 1.3065 1.3774 -0.0709
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
HCCN cyanomethylene B3LYP/6-31G** 1 2 1.3069 1.3759 -0.0690
BC boron monocarbide B3LYP/aug-cc-pVTZ 1 2 1.4143 1.4830 -0.0687
HCCN cyanomethylene B3LYP/6-31G* 1 2 1.3077 1.3761 -0.0684
Be2- Beryllium dimer anion B3LYP/aug-cc-pVTZ 1 2 2.2260 2.2938 -0.0678
BH2- boron dihydride anion B3LYP/6-31G* 1 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
C2 Carbon diatomic B3LYP/3-21G 1 2 1.2590 1.3220 -0.0630
C2 Carbon diatomic B3LYP/3-21G 1 2 1.2590 1.3220 -0.0630
C2H5SC2H5 Diethyl sulfide B3LYP/aug-cc-pVTZ 1 2 1.7639 1.8264 -0.0625
C2H5SC2H5 Diethyl sulfide B3LYP/aug-cc-pVTZ 1 3 1.7639 1.8264 -0.0625
C8H14 Bicyclo[2.2.2]octane B3LYP/6-31G* 7 20 1.0974 1.1595 -0.0621
C8H14 Bicyclo[2.2.2]octane B3LYP/6-31G* 4 14 1.0974 1.1595 -0.0621
C8H14 Bicyclo[2.2.2]octane B3LYP/6-31G* 3 12 1.0974 1.1595 -0.0621
C8H14 Bicyclo[2.2.2]octane B3LYP/6-31G* 6 18 1.0974 1.1595 -0.0621
C8H14 Bicyclo[2.2.2]octane B3LYP/6-31G* 5 16 1.0974 1.1595 -0.0621
C8H14 Bicyclo[2.2.2]octane B3LYP/6-31G* 8 22 1.0974 1.1595 -0.0621
NaCN Sodium Cyanide B3LYP/3-21G 2 3 2.1189 2.1810 -0.0621
CH4+ Methane cation B3LYP/aug-cc-pVTZ 1 4 1.1199 1.1820 -0.0621
CH4+ Methane cation B3LYP/aug-cc-pVTZ 1 5 1.1199 1.1820 -0.0621
NaLi lithium sodium B3LYP/aug-cc-pVTZ 1 2 2.8814 2.9430 -0.0616
BF3+ boron trifluoride cation B3LYP/6-31G* 1 2 1.2586 1.3188 -0.0602
C3H8S2 1,3-Propanedithiol B3LYP/aug-cc-pVTZ 1 5 1.0314 1.0916 -0.0602
C3H8S2 1,3-Propanedithiol B3LYP/aug-cc-pVTZ 1 4 1.0314 1.0916 -0.0602
HCN- Hydrogen cyanide anion B3LYP/aug-cc-pVTZ 1 3 1.1470 1.2070 -0.0599
NeH neon hydrogen B3LYP/TZVP 1 2 3.4406 3.5000 -0.0594
CH3CF3 Ethane, 1,1,1-trifluoro- B3LYP/aug-cc-pVTZ 1 3 1.0287 1.0875 -0.0588
CH3CF3 Ethane, 1,1,1-trifluoro- B3LYP/aug-cc-pVTZ 1 5 1.0287 1.0875 -0.0588
CH3CF3 Ethane, 1,1,1-trifluoro- B3LYP/aug-cc-pVTZ 1 4 1.0287 1.0875 -0.0588
BH2- boron dihydride anion B3LYP/cc-pVDZ 1 2 1.2283 1.2867 -0.0584
BH2- boron dihydride anion B3LYP/cc-pVDZ 1 3 1.2283 1.2867 -0.0584
CHBr bromomethylene B3LYP/6-31G* 1 2 1.8306 1.8889 -0.0583
BF3+ boron trifluoride cation B3LYP/aug-cc-pVTZ 1 2 1.2534 1.3105 -0.0571
NaLi+ lithium sodium cation B3LYP/aug-cc-pVTZ 1 2 3.3416 3.3984 -0.0568
C2H6+ ethane cation B3LYP/aug-cc-pVTZ 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
CH4+ Methane cation B3LYP/6-31G* 1 3 1.0881 1.1437 -0.0557
CH4+ Methane cation B3LYP/6-31G* 1 2 1.0881 1.1437 -0.0557
C3H3N3 1,3,5-Triazine B3LYP/aug-cc-pVTZ 1 7 1.0293 1.0849 -0.0556
C3H3N3 1,3,5-Triazine B3LYP/aug-cc-pVTZ 3 9 1.0293 1.0849 -0.0556
C3H3N3 1,3,5-Triazine B3LYP/aug-cc-pVTZ 2 8 1.0293 1.0849 -0.0556
SiC silicon monocarbide B3LYP/aug-cc-pVTZ 1 2 1.6464 1.7018 -0.0555
SiC silicon monocarbide B3LYP/aug-cc-pVTZ 1 2 1.6464 1.7018 -0.0555
Na2+ sodium dimer cation B3LYP/aug-cc-pVTZ 1 2 3.5994 3.6546 -0.0552
BN boron nitride B3LYP/6-311G* 1 2 1.2637 1.3189 -0.0552
BN boron nitride B3LYP/6-311G* 1 2 1.2637 1.3189 -0.0552
BN boron nitride B3LYP/TZVP 1 2 1.2648 1.3197 -0.0549
BN boron nitride B3LYP/TZVP 1 2 1.2648 1.3197 -0.0549
C2H6+ ethane cation B3LYP/6-31G* 1 4 1.0880 1.1428 -0.0548
C2H6+ ethane cation B3LYP/6-31G* 2 8 1.0880 1.1428 -0.0548
C2 Carbon diatomic B3LYP/6-31G* 1 2 1.2560 1.3107 -0.0547
C2 Carbon diatomic B3LYP/6-31G* 1 2 1.2560 1.3107 -0.0547
C2 Carbon diatomic B3LYP/6-31G* 1 2 1.2560 1.3107 -0.0547
C2 Carbon diatomic B3LYP/6-31G* 1 2 1.2560 1.3107 -0.0547
C2 Carbon diatomic B3LYP/6-31G** 1 2 1.2560 1.3107 -0.0547
C2 Carbon diatomic B3LYP/6-31G** 1 2 1.2560 1.3107 -0.0547
C2H6+ ethane cation B3LYP/aug-cc-pVTZ 2 8 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 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/6-31G* 1 3 1.0891 1.1437 -0.0546
C2H6+ ethane cation B3LYP/6-31G* 2 6 1.0891 1.1437 -0.0546
C2H+ Ethynyl cation B3LYP/6-31G* 1 2 1.2036 1.2581 -0.0545
C2 Carbon diatomic B3LYP/cc-pVDZ 1 2 1.2616 1.3161 -0.0545
C2 Carbon diatomic B3LYP/cc-pVDZ 1 2 1.2616 1.3161 -0.0545
BN boron nitride B3LYP/6-31G** 1 2 1.2708 1.3252 -0.0545
BN boron nitride B3LYP/6-31G** 1 2 1.2708 1.3252 -0.0545
BN boron nitride B3LYP/cc-pVDZ 1 2 1.2724 1.3268 -0.0544
BN boron nitride B3LYP/cc-pVDZ 1 2 1.2724 1.3268 -0.0544
C2 Carbon diatomic B3LYP/6-311G* 1 2 1.2512 1.3057 -0.0544
C2 Carbon diatomic B3LYP/6-311G* 1 2 1.2512 1.3057 -0.0544
C2 Carbon diatomic B3LYP/cc-pVTZ 1 2 1.2472 1.3017 -0.0544
C2 Carbon diatomic B3LYP/cc-pVTZ 1 2 1.2472 1.3017 -0.0544
C2 Carbon diatomic B3LYP/aug-cc-pVTZ 1 2 1.2471 1.3014 -0.0544
C2 Carbon diatomic B3LYP/aug-cc-pVTZ 1 2 1.2471 1.3014 -0.0544
BN boron nitride B3LYP/6-31G* 1 2 1.2708 1.3251 -0.0543
BN boron nitride B3LYP/6-31G* 1 2 1.2708 1.3251 -0.0543
C2H6+ ethane cation B3LYP/6-31G* 1 3 1.0895 1.1437 -0.0543
C2H6+ ethane cation B3LYP/6-31G* 2 6 1.0895 1.1437 -0.0543
C2H6+ ethane cation B3LYP/6-31G* 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-pVDZ 1 2 1.2617 1.3158 -0.0541
C2 Carbon diatomic B3LYP/aug-cc-pVDZ 1 2 1.2617 1.3158 -0.0541
C2 Carbon diatomic B3LYP/aug-cc-pVTZ 1 2 1.2471 1.3011 -0.0540
C2 Carbon diatomic B3LYP/aug-cc-pVTZ 1 2 1.2471 1.3011 -0.0540
NH3NH3 Ammonia Dimer B3LYP/TZVP 1 3 2.2365 2.2903 -0.0538
BN boron nitride B3LYP/6-31+G** 1 2 1.2715 1.3252 -0.0537
BN boron nitride B3LYP/6-31+G** 1 2 1.2715 1.3252 -0.0537
C2 Carbon diatomic B3LYP/6-31+G** 1 2 1.2575 1.3111 -0.0536
C2 Carbon diatomic B3LYP/6-31+G** 1 2 1.2575 1.3111 -0.0536
C2 Carbon diatomic B3LYP/TZVP 1 2 1.2477 1.3011 -0.0534
C2H6+ ethane cation B3LYP/6-31G* 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
BN boron nitride B3LYP/aug-cc-pVTZ 1 2 1.2637 1.3165 -0.0528
BN boron nitride B3LYP/aug-cc-pVTZ 1 2 1.2637 1.3165 -0.0528
BC- boron monocarbide anion B3LYP/6-31G* 1 2 1.3807 1.4323 -0.0515
C8H14 Bicyclo[2.2.2]octane B3LYP/6-31G* 6 18 1.0974 1.1486 -0.0512
C8H14 Bicyclo[2.2.2]octane B3LYP/6-31G* 3 12 1.0974 1.1486 -0.0512
C8H14 Bicyclo[2.2.2]octane B3LYP/6-31G* 5 16 1.0974 1.1486 -0.0512
C8H14 Bicyclo[2.2.2]octane B3LYP/6-31G* 8 22 1.0974 1.1486 -0.0512
C8H14 Bicyclo[2.2.2]octane B3LYP/6-31G* 7 20 1.0974 1.1486 -0.0512
C8H14 Bicyclo[2.2.2]octane B3LYP/6-31G* 4 14 1.0974 1.1486 -0.0512
BH Boron monohydride B3LYP/3-21G 1 2 1.1993 1.2500 -0.0507
BH Boron monohydride B3LYP/6-31G** 1 2 1.1942 1.2447 -0.0505
C3H8S2 1,3-Propanedithiol B3LYP/aug-cc-pVTZ 3 13 1.0385 1.0890 -0.0505
C3H8S2 1,3-Propanedithiol B3LYP/aug-cc-pVTZ 2 11 1.0385 1.0890 -0.0505
C3H8S2 1,3-Propanedithiol B3LYP/aug-cc-pVTZ 3 12 1.0385 1.0890 -0.0505
C3H8S2 1,3-Propanedithiol B3LYP/aug-cc-pVTZ 2 10 1.0385 1.0890 -0.0505
NaCN Sodium Cyanide B3LYP/aug-cc-pVTZ 1 3 2.3887 2.4391 -0.0503
CH2 Methylene B3LYP/6-31G* 1 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
CH3CCl(CH3)CH3 Propane, 2-chloro-2-methyl- B3LYP/aug-cc-pVTZ 1 2 1.7992 1.8491 -0.0499
NeH neon hydrogen B3LYP/TZVP 1 2 3.4502 3.5000 -0.0498
BF3+ boron trifluoride cation B3LYP/aug-cc-pVDZ 1 3 1.3271 1.3768 -0.0497
BF3+ boron trifluoride cation B3LYP/aug-cc-pVDZ 1 4 1.3271 1.3768 -0.0497
CaCO3 Calcium Carbonate B3LYP/STO-3G 1 4 1.3734 1.4231 -0.0496
BH Boron monohydride B3LYP/6-31G* 1 2 1.1958 1.2452 -0.0494
BH Boron monohydride B3LYP/6-31G* 1 2 1.1958 1.2452 -0.0494
CH2 Methylene B3LYP/cc-pVDZ 1 3 1.0777 1.1270 -0.0493
CH2 Methylene B3LYP/cc-pVDZ 1 2 1.0777 1.1270 -0.0493
BrONO Bromine nitrite B3LYP/aug-cc-pVTZ 1 2 1.8360 1.8851 -0.0490
BH2- boron dihydride anion B3LYP/cc-pVTZ 1 3 1.2060 1.2540 -0.0480
BH2- boron dihydride anion B3LYP/cc-pVTZ 1 2 1.2060 1.2540 -0.0480
NaCN Sodium Cyanide B3LYP/cc-pVTZ 1 3 2.3920 2.4400 -0.0480
Li2+ lithium diatomic cation B3LYP/aug-cc-pVTZ 1 2 3.0709 3.1187 -0.0478
C2H6O2S Dimethyl sulfone B3LYP/aug-cc-pVTZ 4 6 1.0402 1.0879 -0.0477
C2H6O2S Dimethyl sulfone B3LYP/aug-cc-pVTZ 5 7 1.0402 1.0879 -0.0477
BF3+ boron trifluoride cation B3LYP/cc-pVDZ 1 4 1.3242 1.3717 -0.0476
BF3+ boron trifluoride cation B3LYP/cc-pVDZ 1 3 1.3242 1.3717 -0.0476
BH Boron monohydride B3LYP/cc-pVDZ 1 2 1.2080 1.2553 -0.0474
BF3+ boron trifluoride cation B3LYP/aug-cc-pVTZ 1 3 1.3142 1.3615 -0.0473
BF3+ boron trifluoride cation B3LYP/aug-cc-pVTZ 1 4 1.3142 1.3615 -0.0473
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
CHBr bromomethylene B3LYP/aug-cc-pVTZ 1 2 1.8184 1.8655 -0.0471
BF3+ boron trifluoride cation B3LYP/cc-pVTZ 1 3 1.3137 1.3607 -0.0471
BF3+ boron trifluoride cation B3LYP/cc-pVTZ 1 4 1.3137 1.3607 -0.0471
BC- boron monocarbide anion B3LYP/aug-cc-pVTZ 1 2 1.3779 1.4246 -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
CH2 Methylene B3LYP/aug-cc-pVDZ 1 2 1.0754 1.1210 -0.0456
CH2 Methylene B3LYP/aug-cc-pVDZ 1 3 1.0754 1.1210 -0.0456
BF- Boron monofluoride anion B3LYP/aug-cc-pVTZ 1 2 1.3109 1.3564 -0.0455
BF3+ boron trifluoride cation B3LYP/6-31G* 1 3 1.3188 1.3641 -0.0453
BF3+ boron trifluoride cation B3LYP/6-31G* 1 4 1.3188 1.3641 -0.0453
CH2 Methylene B3LYP/TZVP 1 3 1.0669 1.1123 -0.0453
CH2 Methylene B3LYP/TZVP 1 2 1.0669 1.1123 -0.0453
LiO+ lithium oxide cation B3LYP/aug-cc-pVTZ 1 2 2.0754 2.1205 -0.0451
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
BH Boron monohydride B3LYP/6-311G* 1 2 1.1950 1.2394 -0.0444
BF3+ boron trifluoride cation B3LYP/TZVP 1 4 1.3150 1.3590 -0.0441
BF3+ boron trifluoride cation B3LYP/TZVP 1 3 1.3150 1.3590 -0.0441
N2O5 Dinitrogen pentoxide B3LYP/aug-cc-pVTZ 1 2 1.3892 1.4332 -0.0440
Mg2+ magnesium dimer cation B3LYP/aug-cc-pVTZ 1 2 3.0640 3.1075 -0.0434
C3H6O3 1,3,5-Trioxane B3LYP/aug-cc-pVTZ 2 10 1.0599 1.1034 -0.0434
C3H6O3 1,3,5-Trioxane B3LYP/aug-cc-pVTZ 3 12 1.0599 1.1034 -0.0434
C3H6O3 1,3,5-Trioxane B3LYP/aug-cc-pVTZ 1 8 1.0599 1.1034 -0.0434
BH Boron monohydride B3LYP/aug-cc-pVDZ 1 2 1.2035 1.2469 -0.0434
HCCl Chloromethylene B3LYP/cc-pVDZ 1 2 1.6828 1.7262 -0.0434
CH2N4 1H-Tetrazole B3LYP/3-21G 4 5 1.4037 1.4469 -0.0432
BH Boron monohydride B3LYP/6-31+G** 1 2 1.1943 1.2374 -0.0431
BH Boron monohydride B3LYP/cc-pVTZ 1 2 1.1904 1.2331 -0.0427
BeN+ Beryllium mononitride cation B3LYP/3-21G 1 2 1.6042 1.6464 -0.0422
BO2 Boron dioxide B3LYP/aug-cc-pVTZ 1 3 1.2625 1.3047 -0.0422
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
BH Boron monohydride B3LYP/TZVP 1 2 1.1922 1.2343 -0.0421
BeC beryllium carbide triplet B3LYP/3-21G 1 2 1.6605 1.7025 -0.0419
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
CH2 Methylene B3LYP/aug-cc-pVTZ 1 3 1.0658 1.1075 -0.0417
CH2 Methylene B3LYP/aug-cc-pVTZ 1 2 1.0658 1.1075 -0.0417
CH4+ Methane cation B3LYP/aug-cc-pVTZ 1 4 1.1404 1.1820 -0.0416
CH4+ Methane cation B3LYP/aug-cc-pVTZ 1 5 1.1404 1.1820 -0.0416
HCCl Chloromethylene B3LYP/cc-pVTZ 1 2 1.6650 1.7064 -0.0415
C4H8O2 Ethene, 1,1-dimethoxy- B3LYP/aug-cc-pVTZ 1 4 1.0344 1.0757 -0.0413
C4H8O2 Ethene, 1,1-dimethoxy- B3LYP/aug-cc-pVTZ 1 3 1.0344 1.0757 -0.0413
LiH- lithium hydride anion B3LYP/aug-cc-pVTZ 1 2 1.6648 1.7060 -0.0412
C4H8O2 Ethene, 1,1-dimethoxy- B3LYP/aug-cc-pVTZ 8 10 1.0453 1.0865 -0.0412
C4H8O2 Ethene, 1,1-dimethoxy- B3LYP/aug-cc-pVTZ 7 9 1.0453 1.0865 -0.0412
SiH2 silicon dihydride B3LYP/aug-cc-pVDZ 1 2 1.4974 1.5385 -0.0411
SiH2 silicon dihydride B3LYP/aug-cc-pVDZ 1 3 1.4974 1.5385 -0.0411
BH Boron monohydride B3LYP/aug-cc-pVTZ 1 2 1.1903 1.2309 -0.0406
HCCN cyanomethylene B3LYP/3-21G 1 4 1.0630 1.1036 -0.0406
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
NaCN Sodium Cyanide B3LYP/6-311G* 1 3 2.3998 2.4397 -0.0399
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
C2H6O2S Dimethyl sulfone B3LYP/aug-cc-pVTZ 5 10 1.0478 1.0873 -0.0395
C2H6O2S Dimethyl sulfone B3LYP/aug-cc-pVTZ 4 8 1.0478 1.0873 -0.0395
C2H6O2S Dimethyl sulfone B3LYP/aug-cc-pVTZ 4 9 1.0478 1.0873 -0.0395
C2H6O2S Dimethyl sulfone B3LYP/aug-cc-pVTZ 5 11 1.0478 1.0873 -0.0395
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
C4H8O2 Ethene, 1,1-dimethoxy- B3LYP/aug-cc-pVTZ 7 12 1.0536 1.0927 -0.0391
C4H8O2 Ethene, 1,1-dimethoxy- B3LYP/aug-cc-pVTZ 8 14 1.0536 1.0927 -0.0391
C4H8O2 Ethene, 1,1-dimethoxy- B3LYP/aug-cc-pVTZ 8 13 1.0536 1.0927 -0.0391
C4H8O2 Ethene, 1,1-dimethoxy- B3LYP/aug-cc-pVTZ 7 11 1.0536 1.0927 -0.0391
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
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
CH4+ Methane cation B3LYP/6-31G* 1 4 1.1437 1.1826 -0.0388
CH4+ Methane cation B3LYP/6-31G* 1 5 1.1437 1.1826 -0.0388
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
NaCN Sodium Cyanide B3LYP/aug-cc-pVDZ 1 3 2.4039 2.4417 -0.0379
CH3CCl(CH3)CH3 Propane, 2-chloro-2-methyl- B3LYP/aug-cc-pVTZ 3 6 1.0546 1.0923 -0.0377
CH3CCl(CH3)CH3 Propane, 2-chloro-2-methyl- B3LYP/aug-cc-pVTZ 5 8 1.0546 1.0923 -0.0377
CH3CCl(CH3)CH3 Propane, 2-chloro-2-methyl- B3LYP/aug-cc-pVTZ 4 7 1.0546 1.0923 -0.0377
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
HCCN cyanomethylene B3LYP/cc-pVDZ 1 4 1.0733 1.1107 -0.0374
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
C4H10O Ethoxy ethane B3LYP/aug-cc-pVTZ 2 7 1.0627 1.0993 -0.0366
C4H10O Ethoxy ethane B3LYP/aug-cc-pVTZ 3 8 1.0627 1.0993 -0.0366
C4H10O Ethoxy ethane B3LYP/aug-cc-pVTZ 2 6 1.0627 1.0993 -0.0366
C4H10O Ethoxy ethane B3LYP/aug-cc-pVTZ 3 9 1.0627 1.0993 -0.0366
S2Cl2 Disulfur dichloride B3LYP/aug-cc-pVTZ 1 2 1.9632 1.9996 -0.0364
BeC beryllium carbide triplet B3LYP/aug-cc-pVDZ 1 2 1.6392 1.6754 -0.0362
CH4+ Methane cation B3LYP/6-31G* 1 3 1.0881 1.1241 -0.0360
CH4+ Methane cation B3LYP/6-31G* 1 2 1.0881 1.1241 -0.0360
BeC beryllium carbide triplet B3LYP/6-31G** 1 2 1.6361 1.6721 -0.0360
BeC beryllium carbide triplet B3LYP/6-31G* 1 2 1.6361 1.6721 -0.0360
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 3 1.0911 1.1270 -0.0359
CH2 Methylene B3LYP/cc-pVDZ 1 2 1.0911 1.1270 -0.0359
CH2 Methylene B3LYP/cc-pVDZ 1 2 1.0911 1.1270 -0.0359
BeC beryllium carbide triplet B3LYP/cc-pVDZ 1 2 1.6388 1.6745 -0.0357
HCCN cyanomethylene B3LYP/aug-cc-pVDZ 1 4 1.0714 1.1067 -0.0354
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
HCCN cyanomethylene B3LYP/6-31G** 1 4 1.0662 1.1012 -0.0350
BeC beryllium carbide triplet B3LYP/cc-pVTZ 1 2 1.6326 1.6674 -0.0348
NCl nitrogen monochloride B3LYP/6-31G* 1 2 1.6204 1.6552 -0.0348
BeC beryllium carbide triplet B3LYP/aug-cc-pVTZ 1 2 1.6327 1.6672 -0.0345
HCF Fluoromethylene B3LYP/6-31+G** 1 2 1.0911 1.1256 -0.0345
BeC beryllium carbide triplet B3LYP/6-31+G** 1 2 1.6386 1.6730 -0.0343
HCCN cyanomethylene B3LYP/6-311G* 1 4 1.0647 1.0988 -0.0340
C2H5+ Ethyl cation B3LYP/aug-cc-pVTZ 2 3 1.3766 1.4105 -0.0339
HCCN cyanomethylene B3LYP/6-31G* 1 4 1.0670 1.1008 -0.0339
C3H8S2 1,3-Propanedithiol B3LYP/aug-cc-pVTZ 1 2 1.4941 1.5279 -0.0338
C3H8S2 1,3-Propanedithiol B3LYP/aug-cc-pVTZ 1 3 1.4941 1.5279 -0.0338
HCCN cyanomethylene B3LYP/TZVP 1 4 1.0636 1.0972 -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
BeC beryllium carbide triplet B3LYP/6-311G* 1 2 1.6315 1.6650 -0.0335
HCCN cyanomethylene B3LYP/cc-pVTZ 1 4 1.0623 1.0956 -0.0333
HCCN cyanomethylene B3LYP/6-31+G** 1 4 1.0673 1.1005 -0.0332
CH2 Methylene B3LYP/aug-cc-pVDZ 1 2 1.0879 1.1210 -0.0331
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
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
BeC beryllium carbide triplet B3LYP/TZVP 1 2 1.6491 1.6822 -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
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
CH3OH- Methyl alcohol anion B3LYP/6-311G* 1 3 1.1005 1.1334 -0.0329
C2H5SC2H5 Diethyl sulfide B3LYP/aug-cc-pVTZ 3 9 1.0581 1.0909 -0.0328
C2H5SC2H5 Diethyl sulfide B3LYP/aug-cc-pVTZ 2 7 1.0581 1.0909 -0.0328
C2H5SC2H5 Diethyl sulfide B3LYP/aug-cc-pVTZ 3 8 1.0581 1.0909 -0.0328
C2H5SC2H5 Diethyl sulfide B3LYP/aug-cc-pVTZ 2 6 1.0581 1.0909 -0.0328
HCCN cyanomethylene B3LYP/aug-cc-pVTZ 1 4 1.0624 1.0951 -0.0327
C2H4N2O2 Oxalamide B3LYP/aug-cc-pVTZ 1 2 1.5200 1.5527 -0.0326
HCCN cyanomethylene B3LYP/3-21G 2 3 1.1889 1.2214 -0.0324
HCCN cyanomethylene B3LYP/cc-pVDZ 1 4 1.0784 1.1107 -0.0323
HCF Fluoromethylene B3LYP/aug-cc-pVTZ 1 2 1.0881 1.1200 -0.0318
CH2N4 1H-Tetrazole B3LYP/3-21G 2 3 1.3865 1.4183 -0.0318
AlCl- aluminum monochloride anion B3LYP/aug-cc-pVTZ 1 2 2.3041 2.3355 -0.0314
C3H6O3 1,3,5-Trioxane B3LYP/aug-cc-pVTZ 1 7 1.0547 1.0861 -0.0314
C3H6O3 1,3,5-Trioxane B3LYP/aug-cc-pVTZ 2 9 1.0547 1.0861 -0.0314
C3H6O3 1,3,5-Trioxane B3LYP/aug-cc-pVTZ 3 11 1.0547 1.0861 -0.0314
NS Mononitrogen monosulfide B3LYP/3-21G 1 2 1.5762 1.6073 -0.0311
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
HCCN cyanomethylene B3LYP/aug-cc-pVDZ 1 4 1.0760 1.1067 -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
HCCN cyanomethylene B3LYP/aug-cc-pVTZ 2 3 1.1740 1.2045 -0.0306
HCCN cyanomethylene B3LYP/cc-pVDZ 2 3 1.1851 1.2156 -0.0305
HCCN cyanomethylene B3LYP/cc-pVTZ 2 3 1.1743 1.2048 -0.0305
ClO- chlorine monoxide anion B3LYP/aug-cc-pVTZ 1 2 1.7062 1.7366 -0.0304
HCCN cyanomethylene B3LYP/TZVP 1 4 1.0668 1.0972 -0.0304
HCCN cyanomethylene B3LYP/6-31+G** 2 3 1.1850 1.2153 -0.0304
HCCN cyanomethylene B3LYP/aug-cc-pVDZ 2 3 1.1843 1.2147 -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
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
HCCN cyanomethylene B3LYP/6-31G* 2 3 1.1848 1.2151 -0.0303
HCCN cyanomethylene B3LYP/6-31G** 1 4 1.0710 1.1012 -0.0303
HCCN cyanomethylene B3LYP/6-31G** 2 3 1.1848 1.2150 -0.0302
HCCN cyanomethylene B3LYP/6-311G* 2 3 1.1764 1.2066 -0.0301
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
HCCN cyanomethylene B3LYP/cc-pVTZ 1 4 1.0656 1.0956 -0.0300
HCCN cyanomethylene B3LYP/TZVP 2 3 1.1751 1.2051 -0.0300
HCCN cyanomethylene B3LYP/6-311G* 1 4 1.0690 1.0988 -0.0297
C2H5SC2H5 Diethyl sulfide B3LYP/aug-cc-pVTZ 4 10 1.0610 1.0907 -0.0297
C2H5SC2H5 Diethyl sulfide B3LYP/aug-cc-pVTZ 5 11 1.0610 1.0907 -0.0297
FSSF Difluorodisulfane B3LYP/aug-cc-pVTZ 1 2 1.9191 1.9488 -0.0297
CH3CCl(CH3)CH3 Propane, 2-chloro-2-methyl- B3LYP/aug-cc-pVTZ 5 13 1.0593 1.0889 -0.0295
CH3CCl(CH3)CH3 Propane, 2-chloro-2-methyl- B3LYP/aug-cc-pVTZ 4 12 1.0593 1.0889 -0.0295
CH3CCl(CH3)CH3 Propane, 2-chloro-2-methyl- B3LYP/aug-cc-pVTZ 3 10 1.0593 1.0889 -0.0295
CH3CCl(CH3)CH3 Propane, 2-chloro-2-methyl- B3LYP/aug-cc-pVTZ 3 9 1.0593 1.0889 -0.0295
CH3CCl(CH3)CH3 Propane, 2-chloro-2-methyl- B3LYP/aug-cc-pVTZ 4 11 1.0593 1.0889 -0.0295
CH3CCl(CH3)CH3 Propane, 2-chloro-2-methyl- B3LYP/aug-cc-pVTZ 5 14 1.0593 1.0889 -0.0295
HCCN cyanomethylene B3LYP/aug-cc-pVTZ 1 4 1.0656 1.0951 -0.0295
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
HCCN cyanomethylene B3LYP/6-31+G** 1 4 1.0713 1.1005 -0.0293
HCCN cyanomethylene B3LYP/6-31G* 1 4 1.0718 1.1008 -0.0290
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
BeN+ Beryllium mononitride cation B3LYP/TZVP 1 2 1.5778 1.6064 -0.0286
ClF3 Chlorine trifluoride B3LYP/6-31G* 1 4 1.7289 1.7570 -0.0281
ClF3 Chlorine trifluoride B3LYP/6-31G** 1 3 1.7289 1.7570 -0.0281
ClF3 Chlorine trifluoride B3LYP/6-31G* 1 3 1.7289 1.7570 -0.0281
ClF3 Chlorine trifluoride B3LYP/6-31G** 1 4 1.7289 1.7570 -0.0281
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
CH3OH- Methyl alcohol anion B3LYP/TZVP 1 3 1.0978 1.1258 -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
ClF3 Chlorine trifluoride B3LYP/cc-pVDZ 1 3 1.7516 1.7790 -0.0275
ClF3 Chlorine trifluoride B3LYP/cc-pVDZ 1 4 1.7516 1.7790 -0.0275
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
NaCN Sodium Cyanide B3LYP/TZVP 1 3 2.4202 2.4476 -0.0274
BeN+ Beryllium mononitride cation B3LYP/cc-pVDZ 1 2 1.5687 1.5957 -0.0270
BeN+ Beryllium mononitride cation B3LYP/aug-cc-pVDZ 1 2 1.5705 1.5971 -0.0266
ClF3 Chlorine trifluoride B3LYP/6-311G* 1 4 1.7593 1.7858 -0.0266
ClF3 Chlorine trifluoride B3LYP/6-311G* 1 3 1.7593 1.7858 -0.0266
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
ClF3 Chlorine trifluoride B3LYP/cc-pCVTZ 1 4 1.7145 1.7404 -0.0259
ClF3 Chlorine trifluoride B3LYP/cc-pCVTZ 1 3 1.7145 1.7404 -0.0259
CH2CHOCHCH2 Vinyl ether B3LYP/aug-cc-pVTZ 3 7 1.0593 1.0852 -0.0259
CH2CHOCHCH2 Vinyl ether B3LYP/aug-cc-pVTZ 2 6 1.0593 1.0852 -0.0259
BeN+ Beryllium mononitride cation B3LYP/6-31G** 1 2 1.5630 1.5889 -0.0259
BeN+ Beryllium mononitride cation B3LYP/6-31G* 1 2 1.5630 1.5889 -0.0259
CH3OH- Methyl alcohol anion B3LYP/6-311G* 2 6 1.0464 1.0721 -0.0258
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
ClF3 Chlorine trifluoride B3LYP/cc-pV(T+d)Z 1 3 1.7152 1.7406 -0.0254
ClF3 Chlorine trifluoride B3LYP/cc-pV(T+d)Z 1 4 1.7152 1.7406 -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
CH3CCl(CH3)CH3 Propane, 2-chloro-2-methyl- B3LYP/aug-cc-pVTZ 1 5 1.5000 1.5251 -0.0251
CH3CCl(CH3)CH3 Propane, 2-chloro-2-methyl- B3LYP/aug-cc-pVTZ 1 4 1.5000 1.5251 -0.0251
CH3CCl(CH3)CH3 Propane, 2-chloro-2-methyl- B3LYP/aug-cc-pVTZ 1 3 1.5000 1.5251 -0.0251
C4H10O Ethoxy ethane B3LYP/aug-cc-pVTZ 5 11 1.0656 1.0905 -0.0249
C4H10O Ethoxy ethane B3LYP/aug-cc-pVTZ 4 10 1.0656 1.0905 -0.0249
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
HCCN cyanomethylene B3LYP/aug-cc-pVTZ 2 3 1.1740 1.1987 -0.0247
HCCN cyanomethylene B3LYP/cc-pVTZ 2 3 1.1743 1.1991 -0.0247
C2H5SC2H5 Diethyl sulfide B3LYP/aug-cc-pVTZ 5 14 1.0653 1.0900 -0.0247
C2H5SC2H5 Diethyl sulfide B3LYP/aug-cc-pVTZ 4 12 1.0653 1.0900 -0.0247
C2H5SC2H5 Diethyl sulfide B3LYP/aug-cc-pVTZ 5 15 1.0653 1.0900 -0.0247
C2H5SC2H5 Diethyl sulfide B3LYP/aug-cc-pVTZ 4 13 1.0653 1.0900 -0.0247
B2 Boron diatomic B3LYP/TZVP 1 2 1.6130 1.6376 -0.0245
HCCN cyanomethylene B3LYP/TZVP 2 3 1.1751 1.1994 -0.0244
N2O5 Dinitrogen pentoxide B3LYP/aug-cc-pVTZ 2 4 1.1615 1.1858 -0.0243
BeN+ Beryllium mononitride cation B3LYP/6-31+G** 1 2 1.5630 1.5873 -0.0243
BeOH beryllium hydroxide B3LYP/aug-cc-pVTZ 1 2 1.3789 1.4030 -0.0241
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
BeN+ Beryllium mononitride cation B3LYP/6-311G* 1 2 1.5561 1.5799 -0.0238
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
BeOH beryllium hydroxide B3LYP/6-31G* 1 2 1.3831 1.4067 -0.0236
CH3OH- Methyl alcohol anion B3LYP/cc-pVTZ 1 3 1.0974 1.1209 -0.0235
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
Ar2 Argon dimer B3LYP/3-21G 1 2 3.7356 3.7588 -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
HCCN cyanomethylene B3LYP/cc-pVDZ 2 3 1.1851 1.2083 -0.0233
ClF3 Chlorine trifluoride B3LYP/cc-pVTZ 1 4 1.7278 1.7510 -0.0232
ClF3 Chlorine trifluoride B3LYP/cc-pVTZ 1 3 1.7278 1.7510 -0.0232
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
HCCN cyanomethylene B3LYP/aug-cc-pVDZ 2 3 1.1843 1.2073 -0.0229
BeN+ Beryllium mononitride cation B3LYP/aug-cc-pVTZ 1 2 1.5583 1.5812 -0.0229
HCCN cyanomethylene B3LYP/6-31+G** 2 3 1.1850 1.2078 -0.0229
HCCN cyanomethylene B3LYP/6-311G* 2 3 1.1764 1.1993 -0.0229
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
CH3CF3 Ethane, 1,1,1-trifluoro- B3LYP/aug-cc-pVTZ 1 2 1.4867 1.5090 -0.0222
ClS2 Sulfur chloride B3LYP/aug-cc-pVTZ 2 3 1.9209 1.9430 -0.0220
HCCN cyanomethylene B3LYP/6-31G** 2 3 1.1848 1.2068 -0.0219
HCS- Thioformyl anion B3LYP/6-31G* 1 3 1.6926 1.7146 -0.0219
ClF3 Chlorine trifluoride B3LYP/6-31+G** 1 4 1.7505 1.7722 -0.0217
ClF3 Chlorine trifluoride B3LYP/6-31+G** 1 3 1.7505 1.7722 -0.0217
B2Cl4 Diboron tetrachloride B3LYP/aug-cc-pVTZ 1 3 1.7317 1.7534 -0.0216
B2Cl4 Diboron tetrachloride B3LYP/aug-cc-pVTZ 2 5 1.7317 1.7534 -0.0216
B2Cl4 Diboron tetrachloride B3LYP/aug-cc-pVTZ 2 6 1.7317 1.7534 -0.0216
B2Cl4 Diboron tetrachloride B3LYP/aug-cc-pVTZ 1 4 1.7317 1.7534 -0.0216
C2H3+ vinyl cation B3LYP/aug-cc-pVTZ 2 4 1.0776 1.0993 -0.0216
HCCN cyanomethylene B3LYP/6-31G* 2 3 1.1848 1.2064 -0.0215
LiO+ lithium oxide cation B3LYP/aug-cc-pVTZ 1 2 2.0834 2.1048 -0.0214
C4H10O Ethoxy ethane B3LYP/aug-cc-pVTZ 4 13 1.0686 1.0899 -0.0212
C4H10O Ethoxy ethane B3LYP/aug-cc-pVTZ 5 14 1.0686 1.0899 -0.0212
C4H10O Ethoxy ethane B3LYP/aug-cc-pVTZ 4 12 1.0686 1.0899 -0.0212
C4H10O Ethoxy ethane B3LYP/aug-cc-pVTZ 5 15 1.0686 1.0899 -0.0212
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
BeOH beryllium hydroxide B3LYP/cc-pVTZ 1 2 1.3769 1.3972 -0.0203
ClF3 Chlorine trifluoride B3LYP/aug-cc-pVTZ 1 3 1.7325 1.7526 -0.0202
ClF3 Chlorine trifluoride B3LYP/aug-cc-pVTZ 1 4 1.7325 1.7526 -0.0202
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
C6H10 1-Butyne, 3,3-dimethyl- B3LYP/aug-cc-pVTZ 4 9 1.0719 1.0914 -0.0195
C6H10 1-Butyne, 3,3-dimethyl- B3LYP/aug-cc-pVTZ 5 10 1.0719 1.0914 -0.0195
C6H10 1-Butyne, 3,3-dimethyl- B3LYP/aug-cc-pVTZ 3 8 1.0719 1.0914 -0.0195
C4H4N2 Pyridazine B3LYP/aug-cc-pVTZ 9 10 1.3070 1.3263 -0.0193
N2O- Nitrous oxide anion B3LYP/aug-cc-pVTZ 1 2 1.1856 1.2046 -0.0190
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
ClF3 Chlorine trifluoride B3LYP/TZVP 1 3 1.7620 1.7808 -0.0188
ClF3 Chlorine trifluoride B3LYP/TZVP 1 4 1.7620 1.7808 -0.0188
C2F6 hexafluoroethane B3LYP/aug-cc-pVTZ 1 2 1.5438 1.5625 -0.0187
HSO3 HOSO2 B3LYP/6-31G* 1 3 1.4605 1.4791 -0.0186
F3NO Nitrogen trifluoride oxide B3LYP/aug-cc-pVTZ 1 2 1.1580 1.1766 -0.0186
C4H6O cis-2-butenal B3LYP/aug-cc-pVTZ 1 2 1.4632 1.4816 -0.0185
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
HO2 Hydroperoxy radical B3LYP/3-21G 1 2 1.4042 1.4225 -0.0182
C6H4 (Z)-Hexa-1,5-diyne-3-ene B3LYP/aug-cc-pVTZ 1 5 1.0647 1.0830 -0.0182
C6H4 (Z)-Hexa-1,5-diyne-3-ene B3LYP/aug-cc-pVTZ 2 6 1.0647 1.0830 -0.0182
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
ClF3 Chlorine trifluoride B3LYP/aug-cc-pVDZ 1 4 1.7583 1.7764 -0.0181
ClF3 Chlorine trifluoride B3LYP/aug-cc-pVDZ 1 3 1.7583 1.7764 -0.0181
CH2CHOCHCH2 Vinyl ether B3LYP/aug-cc-pVTZ 4 8 1.0602 1.0783 -0.0181
CH2CHOCHCH2 Vinyl ether B3LYP/aug-cc-pVTZ 5 10 1.0602 1.0783 -0.0181
CH2N4 1H-Tetrazole B3LYP/3-21G 3 4 1.3089 1.3269 -0.0180
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
CF2ClCFCl2 Ethane, 1,1,2-trichloro-1,2,2-trifluoro- B3LYP/aug-cc-pVTZ 2 6 1.7609 1.7783 -0.0174
HCCN cyanomethylene B3LYP/6-31G* 1 2 1.2903 1.3075 -0.0173
CH2NN diazomethane B3LYP/aug-cc-pVTZ 1 5 1.0584 1.0757 -0.0173
CH2NN diazomethane B3LYP/aug-cc-pVTZ 1 4 1.0584 1.0757 -0.0173
NH2CN cyanamide B3LYP/aug-cc-pVTZ 1 3 1.3270 1.3440 -0.0170
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
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Only show differences greater than 0.05 Ångstrom.