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 | 94.3 | 9.0 |
C2H4S | Thiirane | 48.3 | 49.8 | -1.6 |
CH3SCH2CH3 | Ethane, (methylthio)- | 99.0 | 96.0 | 3.0 |
C5H10S | 2H-Thiopyran, tetrahydro- | 97.6 | 95.7 | 1.9 |
C4H6S | Thiophene, 2,5-dihydro- | 96.5 | 94.1 | 2.4 |
LSDA/STO-3G for aCSC
10 | ||||||||||||||||||||||||||||||||||||||||
8 | ||||||||||||||||||||||||||||||||||||||||
6 | ||||||||||||||||||||||||||||||||||||||||
4 | ||||||||||||||||||||||||||||||||||||||||
2 | ||||||||||||||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||||||||||||||
-2 | -1 | 0 | 1 | 2 | 3 | 4 | 5 | 6 | 7 | 8 | 9 | 10 | ||||||||||||||||||||||||||||
Angle difference calc. - exp. (degrees) |
Species | Name | Difference (degrees) | |
---|---|---|---|
Most negative difference | C2H4S | Thiirane | -1.6 |
Most positive difference | C2H6O2S | Dimethyl sulfone | 9.0 |