Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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Species | Name | Experimental Angle | Calculated Angle | Difference |
---|---|---|---|---|
SOCl2 | thionyl chloride | 96.1 | 98.3 | -2.2 |
SCl2 | Sulfur dichloride | 102.7 | 103.7 | -1.0 |
B2PLYP/6-31G(2df,p) for aClSCl
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0 | ||||||||||||||||||||||||||||||||||||||||
-2.4 | -2.2 | -2 | -1.8 | -1.6 | -1.4 | -1.2 | -1 | -0.8 | -0.6 | -0.4 | -0.2 | 4.44089209850063E-16 | ||||||||||||||||||||||||||||
Angle difference calc. - exp. (degrees) |
Species | Name | Difference (degrees) | |
---|---|---|---|
Most negative difference | SOCl2 | thionyl chloride | -2.2 |
Most positive difference | SCl2 | Sulfur dichloride | -1.0 |