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/cc-pVQZ
5 | |||||||||||||||||||||||||
4 | |||||||||||||||||||||||||
3 | |||||||||||||||||||||||||
2 | |||||||||||||||||||||||||
1 | |||||||||||||||||||||||||
0 | |||||||||||||||||||||||||
1.40 | 1.45 | 1.50 | 1.55 | 1.60 | 1.65 | 1.70 | 1.75 | ||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.494 | 0.065 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | PO+ | phosphorus monoxide cation | 1.425 |
Highest value | H2POH | Phosphinous acid | 1.667 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
PO- | phosphorus monoxide anion | 1.550 | 1 | 2 |
PO | Phosphorus monoxide | 1.480 | 1 | 2 |
PO+ | phosphorus monoxide cation | 1.425 | 1 | 2 |
HPO | Hydrogen phosphorus oxide | 1.484 | 1 | 2 |
H3PO | Phosphine oxide | 1.480 | 1 | 2 |
H2POH | Phosphinous acid | 1.667 | 1 | 2 |
PO2- | Phosphorus dioxide anion | 1.508 | 1 | 2 |
1.508 | 1 | 3 | ||
PO2+ | Phosphorus dioxide cation | 1.437 | 1 | 2 |
1.437 | 1 | 3 | ||
OPCl | Phosphorus oxychloride | 1.464 | 1 | 2 |