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 | 121.7 | -0.7 |
SO2F2 | Sulfuryl fluoride | 124.0 | 127.7 | -3.7 |
SO2 | Sulfur dioxide | 119.5 | 105.6 | 13.9 |
SO3 | Sulfur trioxide | 120.0 | 120.0 | -0.0 |
MP2/STO-3G for aOSO
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0 | ||||||||||||||||||||||||||||||||||||||||
-4 | -2 | 0 | 2 | 4 | 6 | 8 | 10 | 12 | 14 | 16 | 18 | 20 | ||||||||||||||||||||||||||||
Angle difference calc. - exp. (degrees) |
Species | Name | Difference (degrees) | |
---|---|---|---|
Most negative difference | SO2F2 | Sulfuryl fluoride | -3.7 |
Most positive difference | SO2 | Sulfur dioxide | 13.9 |