Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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CISD/6-311G**
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0.94 | 0.95 | 0.95 | 0.95 | 0.95 | 0.95 | 0.96 | 0.96 | 0.96 | 0.96 | 0.96 | 0.97 | 0.97 | ||||||||||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
0.955 | 0.007 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | CaOH | Calcium monohydroxide | 0.944 |
Highest value | OH | Hydroxyl radical | 0.967 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
OH | Hydroxyl radical | 0.967 | 1 | 2 |
H2O | Water | 0.954 | 1 | 2 |
0.954 | 1 | 3 | ||
CaOH | Calcium monohydroxide | 0.944 | 2 | 3 |
C3H4O | allenol | 0.952 | 4 | 8 |
CH3CH(NH2)COOH | Alanine | 0.960 | 5 | 13 |
NH2CH2CH2COOH | β–alanine | 0.965 | 5 | 13 |
CH3NHCH2COOH | Sarcosine | 0.959 | 5 | 13 |
C5H12O | 3-Pentanol | 0.947 | 6 | 18 |
C6H5COOH | benzoic acid | 0.952 | 9 | 15 |