Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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B97D3/aug-cc-pVDZ
5 | |||||||||||||||||||||||||||||||
4 | |||||||||||||||||||||||||||||||
3 | |||||||||||||||||||||||||||||||
2 | |||||||||||||||||||||||||||||||
1 | |||||||||||||||||||||||||||||||
0 | |||||||||||||||||||||||||||||||
0.75 | 0.80 | 0.85 | 0.90 | 0.95 | 1.00 | 1.05 | 1.10 | 1.15 | 1.20 | ||||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.053 | 0.118 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | H2- | hydrogen diatomic anion | 0.766 |
Highest value | H2+ | Hydrogen cation | 1.129 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
H2- | hydrogen diatomic anion | 0.766 | 1 | 2 |
H2+ | Hydrogen cation | 1.129 | 1 | 2 |
(CH3)3NH+ | protonated trimethyl amine | 1.097 | 5 | 8 |
1.097 | 5 | 13 | ||
1.097 | 5 | 14 | ||
C6H6 | Dewar Benzene | 1.094 | 7 | 11 |
1.094 | 8 | 12 |