Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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mPW1PW91/STO-3G
5 | ||||||||||||||||||||||||||||
4 | ||||||||||||||||||||||||||||
3 | ||||||||||||||||||||||||||||
2 | ||||||||||||||||||||||||||||
1 | ||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||
1.86 | 1.88 | 1.90 | 1.92 | 1.94 | 1.96 | 1.98 | 2.00 | 2.02 | ||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.922 | 0.055 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | PS+ | phosphorus monosulfide cation | 1.862 |
Highest value | PS- | phosphorus monosulfide anion | 1.995 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
PS- | phosphorus monosulfide anion | 1.995 | 1 | 2 |
PS | phosphorus sulfide | 1.909 | 1 | 2 |
PS+ | phosphorus monosulfide cation | 1.862 | 1 | 2 |