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/LANL2DZ
10 | ||||||||||||||||||||||||||||
8 | ||||||||||||||||||||||||||||
6 | ||||||||||||||||||||||||||||
4 | ||||||||||||||||||||||||||||
2 | ||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||
2.10 | 2.15 | 2.20 | 2.25 | 2.30 | 2.35 | 2.40 | 2.45 | 2.50 | ||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
2.262 | 0.067 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | PCl+ | phosphorus monochloride cation | 2.105 |
Highest value | PCl- | phosphorus monochloride anion | 2.416 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
PCl- | phosphorus monochloride anion | 2.416 | 1 | 2 |
PCl | phosphorus chloride | 2.233 | 1 | 2 |
PCl+ | phosphorus monochloride cation | 2.105 | 1 | 2 |
OPCl | Phosphorus oxychloride | 2.303 | 1 | 3 |
PCl3 | Phosphorus trichloride | 2.253 | 1 | 2 |
2.253 | 1 | 3 | ||
2.253 | 1 | 4 | ||
Cl3PO | Phosphoryl chloride | 2.226 | 1 | 3 |
2.226 | 1 | 4 | ||
2.226 | 1 | 5 | ||
PCl5 | Phosphorus pentachloride | 2.249 | 1 | 2 |
2.249 | 1 | 3 | ||
2.249 | 1 | 4 | ||
2.342 | 1 | 5 | ||
2.342 | 1 | 6 |