Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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PBE1PBE/6-31G
5 | ||||||||||||||||||||||||||||||||||||||||
4 | ||||||||||||||||||||||||||||||||||||||||
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2 | ||||||||||||||||||||||||||||||||||||||||
1 | ||||||||||||||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||||||||||||||
1.56 | 1.58 | 1.60 | 1.62 | 1.64 | 1.66 | 1.68 | 1.70 | 1.72 | 1.74 | 1.76 | 1.78 | 1.80 | ||||||||||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.630 | 0.078 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | OPCl | Phosphorus oxychloride | 1.568 |
Highest value | H2POH | Phosphinous acid | 1.781 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
PO | Phosphorus monoxide | 1.587 | 1 | 2 |
H3PO | Phosphine oxide | 1.619 | 1 | 2 |
H2POH | Phosphinous acid | 1.781 | 1 | 2 |
PPO | Phosphorus oxide phosphide | 1.592 | 2 | 3 |
OPCl | Phosphorus oxychloride | 1.568 | 1 | 2 |