Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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CID/3-21G*
5 | |||||||||||||||||||||||||||||||||||||
4 | |||||||||||||||||||||||||||||||||||||
3 | |||||||||||||||||||||||||||||||||||||
2 | |||||||||||||||||||||||||||||||||||||
1 | |||||||||||||||||||||||||||||||||||||
0 | |||||||||||||||||||||||||||||||||||||
1.80 | 1.82 | 1.84 | 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 |
---|---|
1.914 | 0.076 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | PS+ | phosphorus monosulfide cation | 1.813 |
Highest value | PS- | phosphorus monosulfide anion | 1.996 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
PS- | phosphorus monosulfide anion | 1.996 | 1 | 2 |
PS | phosphorus sulfide | 1.933 | 1 | 2 |
PS+ | phosphorus monosulfide cation | 1.813 | 1 | 2 |