Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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M06-2X/cc-pVTZ
5 | |||||||||||||||||||||||||||||||||||||
4 | |||||||||||||||||||||||||||||||||||||
3 | |||||||||||||||||||||||||||||||||||||
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1 | |||||||||||||||||||||||||||||||||||||
0 | |||||||||||||||||||||||||||||||||||||
1.46 | 1.48 | 1.50 | 1.52 | 1.54 | 1.56 | 1.58 | 1.60 | 1.62 | 1.64 | 1.66 | 1.68 | ||||||||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.530 | 0.069 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | OPCl | Phosphorus oxychloride | 1.461 |
Highest value | H2POH | Phosphinous acid | 1.654 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
PO | Phosphorus monoxide | 1.476 | 1 | 2 |
H3PO | Phosphine oxide | 1.480 | 1 | 2 |
H2POH | Phosphinous acid | 1.654 | 1 | 2 |
PPO | Phosphorus oxide phosphide | 1.469 | 2 | 3 |
OPCl | Phosphorus oxychloride | 1.461 | 1 | 2 |
H3PO4 | Phosphoric Acid | 1.465 | 1 | 2 |
1.587 | 1 | 3 | ||
1.587 | 1 | 4 | ||
1.587 | 1 | 5 |