Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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QCISD(TQ)=FULL/aug-cc-pVQZ
5 | ||||||||||||||||||||||||||||
4 | ||||||||||||||||||||||||||||
3 | ||||||||||||||||||||||||||||
2 | ||||||||||||||||||||||||||||
1 | ||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||
0.96 | 0.96 | 0.97 | 0.97 | 0.98 | 0.98 | 0.99 | 0.99 | 1.00 | ||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
0.967 | 0.013 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | H2O | Water | 0.957 |
Highest value | COH+ | Carbon Monoxide, protonated | 0.989 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
OH- | hydroxide anion | 0.963 | 1 | 2 |
H2O | Water | 0.957 | 1 | 2 |
0.957 | 1 | 3 | ||
COH+ | Carbon Monoxide, protonated | 0.989 | 2 | 3 |