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 |
---|---|---|---|---|
CHCl3 | Chloroform | 108.0 | 108.4 | -0.4 |
CH3Cl | Methyl chloride | 108.2 | 106.4 | 1.7 |
CH2Cl2 | Methylene chloride | 108.1 | 107.8 | 0.4 |
CH2ClI | chloroiodomethane | 108.7 | 106.1 | 2.6 |
CHFClBr | fluorochlorobromomethane | 108.5 | 105.4 | 3.1 |
B2PLYP=FULLultrafine/3-21G for aHCCl
10 | ||||||||||||||||||||||||||||||||||||||||
8 | ||||||||||||||||||||||||||||||||||||||||
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2 | ||||||||||||||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||||||||||||||
-0.5 | 0 | 0.5 | 1 | 1.5 | 2 | 2.5 | 3 | 3.5 | 4 | 4.5 | 5 | 5.5 | ||||||||||||||||||||||||||||
Angle difference calc. - exp. (degrees) |
Species | Name | Difference (degrees) | |
---|---|---|---|
Most negative difference | CHCl3 | Chloroform | -0.4 |
Most positive difference | CHFClBr | fluorochlorobromomethane | 3.1 |