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 |
---|---|---|---|---|
CH2Cl2 | Methylene chloride | 112.2 | 113.0 | -0.8 |
CF2CCl2 | difluorodichloroethylene | 119.0 | 118.1 | 0.9 |
CH3CCl2CH3 | Propane, 2,2-dichloro- | 108.3 | 108.8 | -0.5 |
MP3=FULL/TZVP for aClCCl
10 | ||||||||||||||||||||||||||||||||||||||||
8 | ||||||||||||||||||||||||||||||||||||||||
6 | ||||||||||||||||||||||||||||||||||||||||
4 | ||||||||||||||||||||||||||||||||||||||||
2 | ||||||||||||||||||||||||||||||||||||||||
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 | CH2Cl2 | Methylene chloride | -0.8 |
Most positive difference | CF2CCl2 | difluorodichloroethylene | 0.9 |