IV.D.4. (XII.A.2.) |
Compare Bonds
18 10 19 16 31PBEPBEultrafine/cc-pCVTZ for rSS
Histogram of Bond length differences (in Å) vs number of species
Differences greater than 1.100 are in the 1.100 bin. Differences less than -0.100 are in the -0.100 bin.
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2 | ||||||||||||||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||||||||||||||
-0.100 | 0.000 | 0.100 | 0.200 | 0.300 | 0.400 | 0.500 | 0.600 | 0.700 | 0.800 | 0.900 | 1.000 | 1.100 | ||||||||||||||||||||||||||||
bond length difference calc. - exp. (Å) |
Species | Name | Difference (Å) | |
---|---|---|---|
Most negative difference | S4 | Sulfur tetramer | 0.007 |
Most positive difference | S4 | Sulfur tetramer | 0.712 |
Bond lengths
Click on entry for experimental details.
Species | Name | Experimental (Å) | Difference (Å) |
---|---|---|---|
S4 | Sulfur tetramer | 1.898 | 0.007 |
H2S2 | Disulfane | 2.056 | 0.010 |
S4 | Sulfur tetramer | 1.898 | 0.017 |
CH3SSH | Hydrogen methyl disulfide | 2.038 | 0.020 |
S4 | Sulfur tetramer | 2.155 | 0.037 |
S4 | Sulfur tetramer | 1.898 | 0.230 |
S4 | Sulfur tetramer | 2.155 | 0.390 |
S4 | Sulfur tetramer | 2.155 | 0.712 |