Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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wB97X-D/CEP-31G
10 | |||||||||||||||||||||||||||||||||||||
8 | |||||||||||||||||||||||||||||||||||||
6 | |||||||||||||||||||||||||||||||||||||
4 | |||||||||||||||||||||||||||||||||||||
2 | |||||||||||||||||||||||||||||||||||||
0 | |||||||||||||||||||||||||||||||||||||
0.70 | 0.80 | 0.90 | 1.00 | 1.10 | 1.20 | 1.30 | 1.40 | 1.50 | 1.60 | 1.70 | 1.80 | ||||||||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.138 | 0.208 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | H2Ar | H2 Ar dimer | 0.742 |
Highest value | H2- | hydrogen diatomic anion | 1.636 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
H2- | hydrogen diatomic anion | 1.636 | 1 | 2 |
H2+ | Hydrogen cation | 1.104 | 1 | 2 |
H2Ar | H2 Ar dimer | 0.742 | 2 | 3 |
C2H5NH+ | Protonated Aziridine | 1.505 | 4 | 5 |
1.087 | 4 | 6 | ||
1.087 | 4 | 7 | ||
1.087 | 5 | 8 | ||
1.087 | 5 | 9 | ||
(CH3)3NH+ | protonated trimethyl amine | 1.096 | 5 | 8 |
1.095 | 5 | 13 | ||
1.095 | 5 | 14 | ||
C6H6 | Dewar Benzene | 1.088 | 7 | 11 |
1.088 | 8 | 12 |