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 |
---|---|---|---|---|
SO2 | Sulfur dioxide | 119.5 | 119.5 | -0.0 |
MP4=FULL/6-31G** for aOSO
10 | ||||||||||||||||||||||||||||||||||||||||
8 | ||||||||||||||||||||||||||||||||||||||||
6 | ||||||||||||||||||||||||||||||||||||||||
4 | ||||||||||||||||||||||||||||||||||||||||
2 | ||||||||||||||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||||||||||||||
-0.05 | -0.045 | -0.04 | -0.035 | -0.03 | -0.025 | -0.02 | -0.015 | -0.01 | -0.005 | 6.93889390390723E-18 | 0.005 | 0.01 | ||||||||||||||||||||||||||||
Angle difference calc. - exp. (degrees) |
Species | Name | Difference (degrees) | |
---|---|---|---|
Most negative difference | SO2 | Sulfur dioxide | -0.0 |
Most positive difference | SO2 | Sulfur dioxide | -0.0 |