Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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MP4/daug-cc-pVDZ
5 | ||||||||||||||||||||||||||||||||||||||||
4 | ||||||||||||||||||||||||||||||||||||||||
3 | ||||||||||||||||||||||||||||||||||||||||
2 | ||||||||||||||||||||||||||||||||||||||||
1 | ||||||||||||||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||||||||||||||
1.48 | 1.50 | 1.52 | 1.54 | 1.56 | 1.58 | 1.60 | 1.62 | 1.64 | 1.66 | 1.68 | 1.70 | 1.72 | ||||||||||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.540 | 0.078 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | SO3 | Sulfur trioxide | 1.493 |
Highest value | HOSH | hydrogen thioperoxide | 1.729 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
SO+ | sulfur monoxide cation | 1.506 | 1 | 2 |
HSO+ | Sulfur Monoxide, S-protonated | 1.511 | 1 | 2 |
SOH+ | Sulfur Monoxide, protonated | 1.596 | 1 | 2 |
HOSH | hydrogen thioperoxide | 1.729 | 1 | 2 |
NSO | sulfinyl amidogen | 1.502 | 1 | 3 |
SO3 | Sulfur trioxide | 1.493 | 1 | 2 |
1.493 | 1 | 3 | ||
1.493 | 1 | 4 |