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/cc-pVDZ
6 | ||||||||||||||||||||||||||||
5 | ||||||||||||||||||||||||||||
4 | ||||||||||||||||||||||||||||
3 | ||||||||||||||||||||||||||||
2 | ||||||||||||||||||||||||||||
1 | ||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||
1.90 | 1.95 | 2.00 | 2.05 | 2.10 | 2.15 | 2.20 | 2.25 | 2.30 | ||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
2.139 | 0.136 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | PPO | Phosphorus oxide phosphide | 1.904 |
Highest value | P2H4 | Diphosphine | 2.248 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
P2- | phosphorus diatomic anion | 1.998 | 1 | 2 |
P2 | Phosphorus diatomic | 1.904 | 1 | 2 |
P2H4 | Diphosphine | 2.248 | 1 | 2 |
PPO | Phosphorus oxide phosphide | 1.904 | 1 | 2 |
P4 | Phosphorus tetramer | 2.223 | 1 | 2 |
2.223 | 1 | 3 | ||
2.223 | 1 | 4 | ||
2.223 | 2 | 3 | ||
2.223 | 2 | 4 | ||
2.223 | 3 | 4 |