Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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PBEPBEultrafine/Def2TZVPP
5 | |||||||||||||||||||||||||||||||
4 | |||||||||||||||||||||||||||||||
3 | |||||||||||||||||||||||||||||||
2 | |||||||||||||||||||||||||||||||
1 | |||||||||||||||||||||||||||||||
0 | |||||||||||||||||||||||||||||||
1.45 | 1.50 | 1.55 | 1.60 | 1.65 | 1.70 | 1.75 | 1.80 | 1.85 | 1.90 | ||||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.624 | 0.141 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | FSN | Thiazyl fluoride | 1.455 |
Highest value | NH3S | sulfidoazane | 1.834 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
NH2SH | Thiohydroxylamine | 1.731 | 1 | 2 |
NH3S | sulfidoazane | 1.834 | 1 | 2 |
SNO | Nitrogen oxide sulfide | 1.596 | 1 | 2 |
NSO | sulfinyl amidogen | 1.502 | 1 | 2 |
FSN | Thiazyl fluoride | 1.455 | 1 | 2 |