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 |
---|---|---|---|---|
CH3CH2OH | Ethanol | 105.4 | 107.7 | -2.3 |
HCOOH | Formic acid | 106.3 | 106.1 | 0.2 |
CH3OH | Methyl alcohol | 108.9 | 107.4 | 1.4 |
CF3COOH | trifluoroacetic acid | 107.0 | 110.0 | -3.0 |
C3H6O | 2-Propen-1-ol | 107.3 | 107.5 | -0.2 |
C2H2O4 | Oxalic Acid | 104.4 | 105.0 | -0.6 |
HSEh1PBE/cc-pVDZ for aHOC
10 | ||||||||||||||||||||||||||||||||||||||||
8 | ||||||||||||||||||||||||||||||||||||||||
6 | ||||||||||||||||||||||||||||||||||||||||
4 | ||||||||||||||||||||||||||||||||||||||||
2 | ||||||||||||||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||||||||||||||
-3.5 | -3 | -2.5 | -2 | -1.5 | -1 | -0.5 | 0 | 0.5 | 1 | 1.5 | 2 | 2.5 | ||||||||||||||||||||||||||||
Angle difference calc. - exp. (degrees) |
Species | Name | Difference (degrees) | |
---|---|---|---|
Most negative difference | CF3COOH | trifluoroacetic acid | -3.0 |
Most positive difference | CH3OH | Methyl alcohol | 1.4 |