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-pVDZ
9 | |||||||||||||||||||||||||
8 | |||||||||||||||||||||||||
7 | |||||||||||||||||||||||||
6 | |||||||||||||||||||||||||
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4 | |||||||||||||||||||||||||
3 | |||||||||||||||||||||||||
2 | |||||||||||||||||||||||||
1 | |||||||||||||||||||||||||
0 | |||||||||||||||||||||||||
1.45 | 1.50 | 1.55 | 1.60 | 1.65 | 1.70 | 1.75 | 1.80 | ||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.549 | 0.070 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | PO+ | phosphorus monoxide cation | 1.451 |
Highest value | H2POH | Phosphinous acid | 1.702 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
PO- | phosphorus monoxide anion | 1.597 | 1 | 2 |
PO | Phosphorus monoxide | 1.513 | 1 | 2 |
PO+ | phosphorus monoxide cation | 1.451 | 1 | 2 |
HPO | Hydrogen phosphorus oxide | 1.517 | 1 | 2 |
H3PO | Phosphine oxide | 1.512 | 1 | 2 |
H2POH | Phosphinous acid | 1.702 | 1 | 2 |
PO2- | Phosphorus dioxide anion | 1.546 | 1 | 2 |
1.546 | 1 | 3 | ||
PO2 | Phosphorus dioxide | 1.511 | 1 | 2 |
1.511 | 1 | 3 | ||
PO2+ | Phosphorus dioxide cation | 1.466 | 1 | 2 |
1.466 | 1 | 3 | ||
PPO | Phosphorus oxide phosphide | 1.505 | 2 | 3 |
OPCl | Phosphorus oxychloride | 1.494 | 1 | 2 |
PO4--- | phosphate | 1.623 | 1 | 2 |
1.623 | 1 | 3 | ||
1.623 | 1 | 4 | ||
1.623 | 1 | 5 | ||
F3PO | Phosphoryl fluoride | 1.470 | 1 | 2 |
Cl3PO | Phosphoryl chloride | 1.486 | 1 | 2 |
H3PO4 | Phosphoric Acid | 1.494 | 1 | 2 |
1.631 | 1 | 3 | ||
1.631 | 1 | 4 | ||
1.631 | 1 | 5 |