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 | 98.2 | -2.1 |
SO2Cl2 | Sulfuryl chloride | 96.1 | 99.7 | -3.6 |
SCl2 | Sulfur dichloride | 102.7 | 103.9 | -1.2 |
B3PW91/cc-pVDZ for aClSCl
10 | ||||||||||||||||||||||||||||||||||||||||
8 | ||||||||||||||||||||||||||||||||||||||||
6 | ||||||||||||||||||||||||||||||||||||||||
4 | ||||||||||||||||||||||||||||||||||||||||
2 | ||||||||||||||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||||||||||||||
-4 | -3.5 | -3 | -2.5 | -2 | -1.5 | -1 | -0.5 | 0 | 0.5 | 1 | 1.5 | 2 | ||||||||||||||||||||||||||||
Angle difference calc. - exp. (degrees) |
Species | Name | Difference (degrees) | |
---|---|---|---|
Most negative difference | SO2Cl2 | Sulfuryl chloride | -3.6 |
Most positive difference | SCl2 | Sulfur dichloride | -1.2 |