Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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ROMP2/6-31G*
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1.58 | 1.60 | 1.62 | 1.64 | 1.66 | 1.68 | 1.70 | 1.72 | 1.74 | 1.76 | 1.78 | 1.80 | 1.82 | ||||||||||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.691 | 0.075 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | H2CS+ | thioformaldehyde cation | 1.595 |
Highest value | CH3SH+ | Methanethiol cation | 1.788 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
H2CS+ | thioformaldehyde cation | 1.595 | 1 | 2 |
CH3SH+ | Methanethiol cation | 1.788 | 1 | 2 |
CS2- | Carbon disulfide anion | 1.641 | 1 | 2 |
1.641 | 1 | 3 | ||
OCS+ | Carbonyl sulfide cation | 1.645 | 1 | 3 |
SCN | thiocyanato radical | 1.650 | 1 | 2 |
CH3SCH3+ | dimethyl sulfide cation | 1.786 | 1 | 2 |
1.786 | 1 | 3 |