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)/6-31+G**
5 | ||||||||||||||||||||||||||||||||||
4 | ||||||||||||||||||||||||||||||||||
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1 | ||||||||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||||||||
1.92 | 1.94 | 1.96 | 1.98 | 2.00 | 2.02 | 2.04 | 2.06 | 2.08 | 2.10 | 2.12 | ||||||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.987 | 0.051 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | S2 | Sulfur diatomic | 1.927 |
Highest value | H2S2 | Disulfane | 2.091 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
S2 | Sulfur diatomic | 1.927 | 1 | 2 |
H2S2 | Disulfane | 2.091 | 1 | 2 |
H2S2+ | hydrogen disulfide cation | 2.025 | 1 | 2 |
S3 | Sulfur trimer | 1.958 | 1 | 2 |
1.958 | 1 | 3 | ||
S3+ | Sulfur trimer cation | 1.974 | 1 | 2 |
1.974 | 1 | 3 |