Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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HSEh1PBE/6-31G
5 | ||||||||||||||||||||||||||||||||||
4 | ||||||||||||||||||||||||||||||||||
3 | ||||||||||||||||||||||||||||||||||
2 | ||||||||||||||||||||||||||||||||||
1 | ||||||||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||||||||
1.97 | 1.97 | 1.97 | 1.98 | 1.98 | 1.98 | 1.98 | 1.98 | 1.99 | 1.99 | 1.99 | ||||||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.979 | 0.008 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | P2 | Phosphorus diatomic | 1.972 |
Highest value | PPO | Phosphorus oxide phosphide | 1.987 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
P2 | Phosphorus diatomic | 1.972 | 1 | 2 |
PPO | Phosphorus oxide phosphide | 1.987 | 1 | 2 |