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 |
---|---|---|---|---|
SO2F2 | Sulfuryl fluoride | 124.0 | 125.3 | -1.4 |
SO2 | Sulfur dioxide | 119.5 | 119.1 | 0.4 |
SO3 | Sulfur trioxide | 120.0 | 120.0 | -0.0 |
H2SO4 | Sulfuric acid | 101.3 | 101.8 | -0.5 |
H2SO4 | Sulfuric acid | 123.3 | 124.5 | -1.2 |
MP2/cc-pVTZ for aOSO
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2 | ||||||||||||||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||||||||||||||
-1.4 | -1.2 | -1 | -0.8 | -0.6 | -0.4 | -0.2 | 2.22044604925031E-16 | 0.2 | 0.4 | 0.6 | 0.8 | 1 | ||||||||||||||||||||||||||||
Angle difference calc. - exp. (degrees) |
Species | Name | Difference (degrees) | |
---|---|---|---|
Most negative difference | SO2F2 | Sulfuryl fluoride | -1.4 |
Most positive difference | SO2 | Sulfur dioxide | 0.4 |