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 |
---|---|---|---|---|
C2H6O2S | Dimethyl sulfone | 103.3 | 103.8 | -0.5 |
CH3SCH3 | Dimethyl sulfide | 98.9 | 99.9 | -1.0 |
C4H4S | Thiophene | 92.2 | 91.9 | 0.3 |
C3H6S | Thietane | 76.8 | 76.7 | 0.1 |
C2H4S | Thiirane | 48.3 | 47.9 | 0.4 |
B3LYP/cc-pV(T+d)Z for aCSC
10 | ||||||||||||||||||||||||||||||||||||||||
8 | ||||||||||||||||||||||||||||||||||||||||
6 | ||||||||||||||||||||||||||||||||||||||||
4 | ||||||||||||||||||||||||||||||||||||||||
2 | ||||||||||||||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||||||||||||||
-1 | -0.8 | -0.6 | -0.4 | -0.2 | 0 | 0.2 | 0.4 | 0.6 | 0.8 | 1 | 1.2 | 1.4 | ||||||||||||||||||||||||||||
Angle difference calc. - exp. (degrees) |
Species | Name | Difference (degrees) | |
---|---|---|---|
Most negative difference | CH3SCH3 | Dimethyl sulfide | -1.0 |
Most positive difference | C2H4S | Thiirane | 0.4 |