Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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B3PW91/TZVP
5 | |||||||||||||||||||||||||
4 | |||||||||||||||||||||||||
3 | |||||||||||||||||||||||||
2 | |||||||||||||||||||||||||
1 | |||||||||||||||||||||||||
0 | |||||||||||||||||||||||||
1.89 | 1.90 | 1.90 | 1.90 | 1.90 | 1.90 | 1.90 | 1.90 | ||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.896 | 0.001 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | PPO | Phosphorus oxide phosphide | 1.895 |
Highest value | P2 | Phosphorus diatomic | 1.898 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
P2 | Phosphorus diatomic | 1.898 | 1 | 2 |
PPO | Phosphorus oxide phosphide | 1.895 | 1 | 2 |