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 | 120.3 | 0.7 |
SO2 | Sulfur dioxide | 119.5 | 119.2 | 0.3 |
SO3 | Sulfur trioxide | 120.0 | 120.0 | -0.0 |
H2SO4 | Sulfuric acid | 101.3 | 102.2 | -0.9 |
H2SO4 | Sulfuric acid | 123.3 | 124.0 | -0.7 |
B1B95/cc-pV(T+d)Z for aOSO
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0 | ||||||||||||||||||||||||||||||||||||||||
-1 | -0.8 | -0.6 | -0.4 | -0.2 | 0 | 0.2 | 0.4 | 0.6 | 0.8 | 1 | 1.2 | 1.4 | ||||||||||||||||||||||||||||
Angle difference calc. - exp. (degrees) |
Species | Name | Difference (degrees) | |
---|---|---|---|
Most negative difference | H2SO4 | Sulfuric acid | -0.9 |
Most positive difference | C2H6O2S | Dimethyl sulfone | 0.7 |