Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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MP4/cc-pVTZ
5 | ||||||||||||||||||||||||||||||||||
4 | ||||||||||||||||||||||||||||||||||
3 | ||||||||||||||||||||||||||||||||||
2 | ||||||||||||||||||||||||||||||||||
1 | ||||||||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||||||||
1.86 | 1.88 | 1.90 | 1.92 | 1.94 | 1.96 | 1.98 | 2.00 | 2.02 | 2.04 | 2.06 | ||||||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.946 | 0.076 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | PS+ | phosphorus monosulfide cation | 1.870 |
Highest value | PS- | phosphorus monosulfide anion | 2.022 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
PS- | phosphorus monosulfide anion | 2.022 | 1 | 2 |
PS+ | phosphorus monosulfide cation | 1.870 | 1 | 2 |