Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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PBEPBEultrafine/aug-cc-pVDZ
5 | ||||||||||||||||||||||||||||
4 | ||||||||||||||||||||||||||||
3 | ||||||||||||||||||||||||||||
2 | ||||||||||||||||||||||||||||
1 | ||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||
1.92 | 1.93 | 1.93 | 1.93 | 1.93 | 1.93 | 1.93 | 1.93 | 1.93 | ||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.927 | 0.001 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | P2 | Phosphorus diatomic | 1.925 |
Highest value | PPO | Phosphorus oxide phosphide | 1.928 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
P2 | Phosphorus diatomic | 1.925 | 1 | 2 |
PPO | Phosphorus oxide phosphide | 1.928 | 1 | 2 |