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/6-311+G(3df,2p)
5 | |||||||||||||||||||||||||||||||||||||
4 | |||||||||||||||||||||||||||||||||||||
3 | |||||||||||||||||||||||||||||||||||||
2 | |||||||||||||||||||||||||||||||||||||
1 | |||||||||||||||||||||||||||||||||||||
0 | |||||||||||||||||||||||||||||||||||||
1.43 | 1.44 | 1.44 | 1.45 | 1.45 | 1.46 | 1.46 | 1.47 | 1.47 | 1.48 | 1.48 | 1.49 | ||||||||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.463 | 0.016 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | F3PO | Phosphoryl fluoride | 1.438 |
Highest value | HPO | Hydrogen phosphorus oxide | 1.482 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
PO | Phosphorus monoxide | 1.478 | 1 | 2 |
HPO | Hydrogen phosphorus oxide | 1.482 | 1 | 2 |
OPCl | Phosphorus oxychloride | 1.462 | 1 | 2 |
F3PO | Phosphoryl fluoride | 1.438 | 1 | 2 |
Cl3PO | Phosphoryl chloride | 1.453 | 1 | 2 |