Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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MP2/Sadlej_pVTZ
5 | |||||||||||||||||||||||||||||||||||||
4 | |||||||||||||||||||||||||||||||||||||
3 | |||||||||||||||||||||||||||||||||||||
2 | |||||||||||||||||||||||||||||||||||||
1 | |||||||||||||||||||||||||||||||||||||
0 | |||||||||||||||||||||||||||||||||||||
0.97 | 0.97 | 0.97 | 0.97 | 0.97 | 0.97 | 0.97 | 0.98 | 0.98 | 0.98 | 0.98 | 0.98 | ||||||||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
0.972 | 0.004 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | CH3OH | Methyl alcohol | 0.968 |
Highest value | HOF | Hypofluorous acid | 0.978 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
H2O | Water | 0.969 | 1 | 2 |
0.969 | 1 | 3 | ||
HOF | Hypofluorous acid | 0.978 | 1 | 2 |
CH3OH | Methyl alcohol | 0.968 | 2 | 6 |
HCOOH | Formic acid | 0.977 | 2 | 5 |
CH3CH2OH | Ethanol | 0.969 | 3 | 4 |