Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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MP4/6-31G(2df,p)
5 | ||||||||||||||||||||||||||||||||||||||||
4 | ||||||||||||||||||||||||||||||||||||||||
3 | ||||||||||||||||||||||||||||||||||||||||
2 | ||||||||||||||||||||||||||||||||||||||||
1 | ||||||||||||||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||||||||||||||
0.95 | 0.95 | 0.95 | 0.96 | 0.96 | 0.96 | 0.96 | 0.96 | 0.97 | 0.97 | 0.97 | 0.97 | 0.97 | ||||||||||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
0.960 | 0.006 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | CaOH | Calcium monohydroxide | 0.951 |
Highest value | OH | Hydroxyl radical | 0.970 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
OH | Hydroxyl radical | 0.970 | 1 | 2 |
H2O | Water | 0.958 | 1 | 2 |
0.958 | 1 | 3 | ||
CaOH | Calcium monohydroxide | 0.951 | 2 | 3 |
HCCOH | ethynol | 0.963 | 3 | 5 |