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(T)=FULL/aug-cc-pVTZ
5 | ||||||||||||||||||||||||||||||||||||||||
4 | ||||||||||||||||||||||||||||||||||||||||
3 | ||||||||||||||||||||||||||||||||||||||||
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1 | ||||||||||||||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||||||||||||||
1.42 | 1.43 | 1.44 | 1.45 | 1.46 | 1.47 | 1.48 | 1.49 | 1.50 | 1.51 | 1.52 | 1.53 | 1.54 | ||||||||||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.465 | 0.031 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | SO2H+ | protonated sulfur dioxide | 1.428 |
Highest value | SO2H+ | protonated sulfur dioxide | 1.543 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
SO | Sulfur monoxide | 1.498 | 1 | 2 |
HSO+ | Sulfur Monoxide, S-protonated | 1.461 | 1 | 2 |
SO2 | Sulfur dioxide | 1.453 | 1 | 2 |
1.453 | 1 | 3 | ||
SSO | Disulfur monoxide | 1.478 | 1 | 2 |
NSO | sulfinyl amidogen | 1.473 | 1 | 3 |
ClSO | Sulfur chloride oxide | 1.479 | 2 | 3 |
SO2H+ | protonated sulfur dioxide | 1.543 | 1 | 2 |
1.428 | 1 | 3 | ||
SO3 | Sulfur trioxide | 1.437 | 1 | 2 |
1.437 | 1 | 3 | ||
1.437 | 1 | 4 |