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 |
---|---|---|---|---|
CH2F2 | Methane, difluoro- | 108.9 | 108.8 | 0.0 |
CHF3 | Methane, trifluoro- | 110.3 | 110.5 | -0.2 |
MP3=FULL/aug-cc-pCVTZ for aHCF
10 | ||||||||||||||||||||||||||||||||||||||||
8 | ||||||||||||||||||||||||||||||||||||||||
6 | ||||||||||||||||||||||||||||||||||||||||
4 | ||||||||||||||||||||||||||||||||||||||||
2 | ||||||||||||||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||||||||||||||
-0.16 | -0.14 | -0.12 | -0.1 | -0.08 | -0.06 | -0.04 | -0.02 | 0 | 0.02 | 0.04 | 0.06 | 0.08 | ||||||||||||||||||||||||||||
Angle difference calc. - exp. (degrees) |
Species | Name | Difference (degrees) | |
---|---|---|---|
Most negative difference | CHF3 | Methane, trifluoro- | -0.2 |
Most positive difference | CH2F2 | Methane, difluoro- | 0.0 |