Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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PBEPBE/cc-pVQZ
5 | ||||||||||||||||||||||||||||||||||
4 | ||||||||||||||||||||||||||||||||||
3 | ||||||||||||||||||||||||||||||||||
2 | ||||||||||||||||||||||||||||||||||
1 | ||||||||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||||||||
1.44 | 1.46 | 1.48 | 1.50 | 1.52 | 1.54 | 1.56 | 1.58 | 1.60 | 1.62 | 1.64 | ||||||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.491 | 0.048 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | SO+ | sulfur monoxide cation | 1.443 |
Highest value | SO- | sulfur monoxide anion | 1.604 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
SO- | sulfur monoxide anion | 1.604 | 1 | 2 |
SO+ | sulfur monoxide cation | 1.443 | 1 | 2 |
SO2- | Sulfur dioxide anion | 1.537 | 1 | 2 |
1.537 | 1 | 3 | ||
SO2+ | Sulfur dioxide cation | 1.450 | 1 | 2 |
1.450 | 1 | 3 | ||
SO3- | Sulfur trioxide anion | 1.506 | 1 | 2 |
1.506 | 1 | 3 | ||
1.506 | 1 | 4 | ||
SO3+ | Sulfur trioxide cation | 1.452 | 1 | 2 |
1.452 | 1 | 3 | ||
1.452 | 1 | 4 |