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 |
---|---|---|---|---|
CH3Cl | Methyl chloride | 108.2 | 108.6 | -0.4 |
CH2Cl2 | Methylene chloride | 108.1 | 108.1 | 0.1 |
CHFClBr | fluorochlorobromomethane | 108.5 | 108.8 | -0.3 |
HCCl | Chloromethylene | 101.4 | 101.8 | -0.4 |
CCSD/TZVP for aHCCl
10 | ||||||||||||||||||||||||||||||||||||||||
8 | ||||||||||||||||||||||||||||||||||||||||
6 | ||||||||||||||||||||||||||||||||||||||||
4 | ||||||||||||||||||||||||||||||||||||||||
2 | ||||||||||||||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||||||||||||||
-0.45 | -0.4 | -0.35 | -0.3 | -0.25 | -0.2 | -0.15 | -9.99999999999999E-02 | -4.99999999999999E-02 | 5.55111512312578E-17 | 0.05 | 0.1 | 0.15 | ||||||||||||||||||||||||||||
Angle difference calc. - exp. (degrees) |
Species | Name | Difference (degrees) | |
---|---|---|---|
Most negative difference | CH3Cl | Methyl chloride | -0.4 |
Most positive difference | CH2Cl2 | Methylene chloride | 0.1 |