Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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B3LYP/cc-pVQZ
5 | |||||||||||||||||||||||||||||||
4 | |||||||||||||||||||||||||||||||
3 | |||||||||||||||||||||||||||||||
2 | |||||||||||||||||||||||||||||||
1 | |||||||||||||||||||||||||||||||
0 | |||||||||||||||||||||||||||||||
1.50 | 1.55 | 1.60 | 1.65 | 1.70 | 1.75 | 1.80 | 1.85 | 1.90 | 1.95 | ||||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.715 | 0.127 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | HCP | Phosphaethyne | 1.534 |
Highest value | CH3PH2 | Methyl phosphine | 1.864 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
HCP | Phosphaethyne | 1.534 | 1 | 3 |
CH2PH | Phosphaethene | 1.664 | 1 | 2 |
CH3PH2 | Methyl phosphine | 1.864 | 1 | 2 |
CH3PH3+ | methyl phosphine, protonated | 1.798 | 1 | 2 |