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/STO-3G
5 | ||||||||||||||||||||||||||||||||||||||||
4 | ||||||||||||||||||||||||||||||||||||||||
3 | ||||||||||||||||||||||||||||||||||||||||
2 | ||||||||||||||||||||||||||||||||||||||||
1 | ||||||||||||||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||||||||||||||
1.56 | 1.58 | 1.60 | 1.62 | 1.64 | 1.66 | 1.68 | 1.70 | 1.72 | 1.74 | 1.76 | 1.78 | 1.80 | ||||||||||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.661 | 0.065 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | HSO3 | Hydroxysulfonyl radical | 1.574 |
Highest value | HSO3 | Hydroxysulfonyl radical | 1.810 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
SOH+ | Sulfur Monoxide, protonated | 1.623 | 1 | 2 |
SO2 | Sulfur dioxide | 1.625 | 1 | 2 |
1.625 | 1 | 3 | ||
NSO | sulfinyl amidogen | 1.610 | 1 | 3 |
ClSO | Sulfur chloride oxide | 1.642 | 2 | 3 |
SO3- | Sulfur trioxide anion | 1.681 | 1 | 2 |
1.681 | 1 | 3 | ||
1.681 | 1 | 4 | ||
SO3+ | Sulfur trioxide cation | 1.635 | 1 | 2 |
1.635 | 1 | 3 | ||
1.635 | 1 | 4 | ||
HSO3 | Hydroxysulfonyl radical | 1.797 | 1 | 2 |
1.574 | 1 | 3 | ||
1.810 | 1 | 4 |