Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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QCISD(T)/6-311+G(3df,2p)
5 | |||||||||||||||||||||||||
4 | |||||||||||||||||||||||||
3 | |||||||||||||||||||||||||
2 | |||||||||||||||||||||||||
1 | |||||||||||||||||||||||||
0 | |||||||||||||||||||||||||
1.45 | 1.50 | 1.55 | 1.60 | 1.65 | 1.70 | 1.75 | 1.80 | ||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.631 | 0.084 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | FSN | Thiazyl fluoride | 1.451 |
Highest value | NH2SH | Thiohydroxylamine | 1.724 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
NH2SH | Thiohydroxylamine | 1.724 | 1 | 2 |
FSN | Thiazyl fluoride | 1.451 | 1 | 2 |
S2N2 | Disulfur dinitride | 1.652 | 1 | 3 |
1.652 | 1 | 4 | ||
1.652 | 2 | 3 | ||
1.652 | 2 | 4 |