Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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CCSD=FULL/aug-cc-pVQZ
5 | |||||||||||||||||||||||||||||||
4 | |||||||||||||||||||||||||||||||
3 | |||||||||||||||||||||||||||||||
2 | |||||||||||||||||||||||||||||||
1 | |||||||||||||||||||||||||||||||
0 | |||||||||||||||||||||||||||||||
0.70 | 0.75 | 0.80 | 0.85 | 0.90 | 0.95 | 1.00 | 1.05 | 1.10 | 1.15 | ||||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
0.824 | 0.135 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | H2 | Hydrogen diatomic | 0.742 |
Highest value | H2+ | Hydrogen cation | 1.057 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
H2- | hydrogen diatomic anion | 0.754 | 1 | 2 |
H2 | Hydrogen diatomic | 0.742 | 1 | 2 |
H2+ | Hydrogen cation | 1.057 | 1 | 2 |
H2Ar | H2 Ar dimer | 0.742 | 2 | 3 |