Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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BLYP/aug-cc-pVDZ
5 | ||||||||||||||||||||||||||||
4 | ||||||||||||||||||||||||||||
3 | ||||||||||||||||||||||||||||
2 | ||||||||||||||||||||||||||||
1 | ||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||
2.08 | 2.10 | 2.12 | 2.14 | 2.16 | 2.18 | 2.20 | 2.22 | 2.24 | ||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
2.134 | 0.041 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | Cl3PO | Phosphoryl chloride | 2.088 |
Highest value | PCl5 | Phosphorus pentachloride | 2.212 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
OPCl | Phosphorus oxychloride | 2.166 | 1 | 3 |
PCl3 | Phosphorus trichloride | 2.135 | 1 | 2 |
2.135 | 1 | 3 | ||
2.135 | 1 | 4 | ||
Cl3PO | Phosphoryl chloride | 2.088 | 1 | 3 |
2.088 | 1 | 4 | ||
2.088 | 1 | 5 | ||
PCl5 | Phosphorus pentachloride | 2.117 | 1 | 2 |
2.117 | 1 | 3 | ||
2.117 | 1 | 4 | ||
2.212 | 1 | 5 | ||
2.212 | 1 | 6 |