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 |
---|---|---|---|---|
CH3SOCH3 | Dimethyl sulfoxide | 96.6 | 98.0 | -1.4 |
C2H6O2S | Dimethyl sulfone | 103.3 | 104.6 | -1.3 |
CH3SCH3 | Dimethyl sulfide | 98.9 | 99.9 | -1.0 |
C4H4S | Thiophene | 92.2 | 91.3 | 0.9 |
C3H6S | Thietane | 76.8 | 77.4 | -0.6 |
C3H6S3 | 1,3,5-Trithiane | 99.4 | 99.6 | -0.2 |
C2H4S | Thiirane | 48.3 | 47.9 | 0.3 |
CH3SCH2CH3 | Ethane, (methylthio)- | 99.0 | 100.1 | -1.1 |
C5H10S | 2H-Thiopyran, tetrahydro- | 97.6 | 98.5 | -0.9 |
C4H6S | Thiophene, 2,5-dihydro- | 96.5 | 94.8 | 1.7 |
HF/CEP-121G* for aCSC
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-1.5 | -1 | -0.5 | 0 | 0.5 | 1 | 1.5 | 2 | 2.5 | 3 | 3.5 | 4 | 4.5 | ||||||||||||||||||||||||||||
Angle difference calc. - exp. (degrees) |
Species | Name | Difference (degrees) | |
---|---|---|---|
Most negative difference | CH3SOCH3 | Dimethyl sulfoxide | -1.4 |
Most positive difference | C4H6S | Thiophene, 2,5-dihydro- | 1.7 |