Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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10 | ||||||||||||||||||||||||||||||||||||||||
8 | ||||||||||||||||||||||||||||||||||||||||
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4 | ||||||||||||||||||||||||||||||||||||||||
2 | ||||||||||||||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||||||||||||||
-0.080 | -0.070 | -0.060 | -0.050 | -0.040 | -0.030 | -0.020 | -0.010 | 0.000 | 0.010 | 0.020 | 0.030 | 0.040 | ||||||||||||||||||||||||||||
bond length difference calc. - exp. (Å) |
Species | Name | Difference (Å) | |
---|---|---|---|
Most negative difference | S4 | Sulfur tetramer | -0.075 |
Most positive difference | CH3SSH | Hydrogen methyl disulfide | 0.019 |
Bond lengths
Click on entry for experimental details.
Species | Name | Experimental (Å) | Difference (Å) |
---|---|---|---|
S4 | Sulfur tetramer | 2.155 | -0.075 |
H2S2 | Disulfane | 2.056 | 0.009 |
S4 | Sulfur tetramer | 1.898 | 0.011 |
CH3SSH | Hydrogen methyl disulfide | 2.038 | 0.019 |