Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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mPW1PW91/cc-pV(T+d)Z
10 | ||||||||||||||||||||||||||||
8 | ||||||||||||||||||||||||||||
6 | ||||||||||||||||||||||||||||
4 | ||||||||||||||||||||||||||||
2 | ||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||
1.80 | 2.00 | 2.20 | 2.40 | 2.60 | 2.80 | 3.00 | 3.20 | 3.40 | ||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
2.069 | 0.300 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | S2+ | sulfur diatomic cation | 1.809 |
Highest value | S4 | Sulfur tetramer | 3.197 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
S2 | Sulfur diatomic | 1.886 | 1 | 2 |
S2+ | sulfur diatomic cation | 1.809 | 1 | 2 |
H2S2 | Disulfane | 2.048 | 1 | 2 |
H2S2+ | hydrogen disulfide cation | 1.984 | 1 | 2 |
S3 | Sulfur trimer | 2.065 | 1 | 2 |
2.065 | 1 | 3 | ||
S3+ | Sulfur trimer cation | 1.912 | 1 | 2 |
1.912 | 1 | 3 | ||
HSSSH | trisulfane | 2.048 | 1 | 2 |
2.048 | 1 | 3 | ||
CH3SSH | Hydrogen methyl disulfide | 2.039 | 2 | 3 |
Si3H8 | trisilane | 2.340 | 1 | 2 |
2.340 | 1 | 3 | ||
S4 | Sulfur tetramer | 2.074 | 1 | 2 |
1.897 | 1 | 3 | ||
1.897 | 2 | 4 | ||
3.197 | 3 | 4 | ||
FSSF | Difluorodisulfane | 1.891 | 1 | 2 |
S2F2 | Thio-thionyl fluoride | 1.859 | 1 | 2 |