Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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-0.050 | 0.000 | 0.050 | 0.100 | 0.150 | 0.200 | 0.250 | 0.300 | 0.350 | 0.400 | 0.450 | 0.500 | 0.550 | ||||||||||||||||||||||||||||
bond length difference calc. - exp. (Å) |
Species | Name | Difference (Å) | |
---|---|---|---|
Most negative difference | S4 | Sulfur tetramer | 0.144 |
Most positive difference | S4 | Sulfur tetramer | 0.384 |
Bond lengths
Click on entry for experimental details.
Species | Name | Experimental (Å) | Difference (Å) |
---|---|---|---|
S4 | Sulfur tetramer | 1.898 | 0.144 |
S2 | Sulfur diatomic | 1.889 | 0.150 |
S3 | Sulfur trimer | 1.917 | 0.164 |
HSSSH | trisulfane | 2.053 | 0.171 |
H2S2 | Disulfane | 2.056 | 0.175 |
SSO | Disulfur monoxide | 1.884 | 0.177 |
CH3SSH | Hydrogen methyl disulfide | 2.038 | 0.187 |
S4 | Sulfur tetramer | 2.155 | 0.384 |