Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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PBEPBE/3-21G
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2.10 | 2.15 | 2.20 | 2.25 | 2.30 | 2.35 | 2.40 | 2.45 | ||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
2.264 | 0.064 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | PCl+ | phosphorus monochloride cation | 2.114 |
Highest value | PCl- | phosphorus monochloride anion | 2.395 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
PCl- | phosphorus monochloride anion | 2.395 | 1 | 2 |
PCl+ | phosphorus monochloride cation | 2.114 | 1 | 2 |
OPCl | Phosphorus oxychloride | 2.330 | 1 | 3 |
PCl3 | Phosphorus trichloride | 2.260 | 1 | 2 |
2.260 | 1 | 3 | ||
2.260 | 1 | 4 | ||
Cl3PO | Phosphoryl chloride | 2.232 | 1 | 3 |
2.232 | 1 | 4 | ||
2.232 | 1 | 5 | ||
PCl5 | Phosphorus pentachloride | 2.242 | 1 | 2 |
2.242 | 1 | 3 | ||
2.242 | 1 | 4 | ||
2.330 | 1 | 5 | ||
2.330 | 1 | 6 |