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/aug-cc-pV(T+d)Z
5 | |||||||||||||||||||||||||
4 | |||||||||||||||||||||||||
3 | |||||||||||||||||||||||||
2 | |||||||||||||||||||||||||
1 | |||||||||||||||||||||||||
0 | |||||||||||||||||||||||||
1.80 | 1.85 | 1.90 | 1.95 | 2.00 | 2.05 | 2.10 | 2.15 | ||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.960 | 0.085 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | S2+ | sulfur diatomic cation | 1.824 |
Highest value | H2S2 | Disulfane | 2.067 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
S2+ | sulfur diatomic cation | 1.824 | 1 | 2 |
H2S2 | Disulfane | 2.067 | 1 | 2 |
H2S2+ | hydrogen disulfide cation | 1.994 | 1 | 2 |
S3+ | Sulfur trimer cation | 1.925 | 1 | 2 |
1.925 | 1 | 3 | ||
HSSSH | trisulfane | 2.063 | 1 | 2 |
2.063 | 1 | 3 | ||
FSSF | Difluorodisulfane | 1.912 | 1 | 2 |
S2F2 | Thio-thionyl fluoride | 1.869 | 1 | 2 |