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(TQ)=FULL/aug-cc-pVTZ
5 | |||||||||||||||||||||||||
4 | |||||||||||||||||||||||||
3 | |||||||||||||||||||||||||
2 | |||||||||||||||||||||||||
1 | |||||||||||||||||||||||||
0 | |||||||||||||||||||||||||
1.33 | 1.34 | 1.34 | 1.35 | 1.35 | 1.36 | 1.36 | 1.37 | ||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.349 | 0.010 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | H2S | Hydrogen sulfide | 1.338 |
Highest value | HS+ | sulfur monohydride cation | 1.364 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
HS- | mercapto anion | 1.344 | 1 | 2 |
HS | Mercapto radical | 1.341 | 1 | 2 |
HS+ | sulfur monohydride cation | 1.364 | 1 | 2 |
H2S | Hydrogen sulfide | 1.338 | 1 | 2 |
1.338 | 1 | 3 | ||
H2S+ | Hydrogen sulfide cation | 1.357 | 1 | 2 |
1.357 | 1 | 3 |