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/aug-cc-pVDZ
5 | |||||||||||||||||||||||||
4 | |||||||||||||||||||||||||
3 | |||||||||||||||||||||||||
2 | |||||||||||||||||||||||||
1 | |||||||||||||||||||||||||
0 | |||||||||||||||||||||||||
1.95 | 2.00 | 2.05 | 2.10 | 2.15 | 2.20 | 2.25 | 2.30 | ||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
2.099 | 0.077 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | PCl+ | phosphorus monochloride cation | 1.950 |
Highest value | PCl- | phosphorus monochloride anion | 2.230 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
PCl- | phosphorus monochloride anion | 2.230 | 1 | 2 |
PCl | phosphorus chloride | 2.071 | 1 | 2 |
PCl+ | phosphorus monochloride cation | 1.950 | 1 | 2 |
OPCl | Phosphorus oxychloride | 2.129 | 1 | 3 |
PCl3 | Phosphorus trichloride | 2.104 | 1 | 2 |
2.104 | 1 | 3 | ||
2.104 | 1 | 4 |