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 | 121.0 | 120.8 | 0.2 |
SO2F2 | Sulfuryl fluoride | 124.0 | 128.7 | -4.7 |
SO2 | Sulfur dioxide | 119.5 | 106.0 | 13.5 |
SO3 | Sulfur trioxide | 120.0 | 120.0 | 0.0 |
M06-2X/STO-3G for aOSO
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0 | ||||||||||||||||||||||||||||||||||||||||
-6 | -4 | -2 | 0 | 2 | 4 | 6 | 8 | 10 | 12 | 14 | 16 | 18 | ||||||||||||||||||||||||||||
Angle difference calc. - exp. (degrees) |
Species | Name | Difference (degrees) | |
---|---|---|---|
Most negative difference | SO2F2 | Sulfuryl fluoride | -4.7 |
Most positive difference | SO2 | Sulfur dioxide | 13.5 |