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/aug-cc-pV(T+d)Z
5 | ||||||||||||||||||||||||||||||||||||||||
4 | ||||||||||||||||||||||||||||||||||||||||
3 | ||||||||||||||||||||||||||||||||||||||||
2 | ||||||||||||||||||||||||||||||||||||||||
1 | ||||||||||||||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||||||||||||||
1.80 | 1.85 | 1.90 | 1.95 | 2.00 | 2.05 | 2.10 | 2.15 | 2.20 | 2.25 | 2.30 | 2.35 | 2.40 | ||||||||||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
2.021 | 0.157 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | S2+ | sulfur diatomic cation | 1.836 |
Highest value | Si3H8 | trisilane | 2.349 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
S2+ | sulfur diatomic cation | 1.836 | 1 | 2 |
H2S2 | Disulfane | 2.066 | 1 | 2 |
H2S2+ | hydrogen disulfide cation | 2.013 | 1 | 2 |
S3 | Sulfur trimer | 1.932 | 1 | 2 |
1.932 | 1 | 3 | ||
S3+ | Sulfur trimer cation | 1.942 | 1 | 2 |
1.942 | 1 | 3 | ||
HSSSH | trisulfane | 2.069 | 1 | 2 |
2.069 | 1 | 3 | ||
Si3H8 | trisilane | 2.349 | 1 | 2 |
2.349 | 1 | 3 | ||
FSSF | Difluorodisulfane | 1.894 | 1 | 2 |
S2F2 | Thio-thionyl fluoride | 1.875 | 1 | 2 |