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 | 120.7 | 0.3 |
SO2F2 | Sulfuryl fluoride | 124.0 | 127.1 | -3.1 |
SO2 | Sulfur dioxide | 119.5 | 118.0 | 1.5 |
SO3 | Sulfur trioxide | 120.0 | 120.0 | 0.0 |
H2SO4 | Sulfuric acid | 101.3 | 101.4 | -0.1 |
H2SO4 | Sulfuric acid | 123.3 | 125.5 | -2.2 |
MP2=FULL/TZVP for aOSO
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-3.5 | -3 | -2.5 | -2 | -1.5 | -1 | -0.5 | 0 | 0.5 | 1 | 1.5 | 2 | 2.5 | ||||||||||||||||||||||||||||
Angle difference calc. - exp. (degrees) |
Species | Name | Difference (degrees) | |
---|---|---|---|
Most negative difference | SO2F2 | Sulfuryl fluoride | -3.1 |
Most positive difference | SO2 | Sulfur dioxide | 1.5 |