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 | 107.8 | -2.4 |
HCOOH | Formic acid | 106.3 | 108.8 | -2.5 |
CH3OH | Methyl alcohol | 108.9 | 107.2 | 1.7 |
CF3COOH | trifluoroacetic acid | 107.0 | 108.0 | -1.0 |
C3H6O | 2-Propen-1-ol | 107.3 | 107.4 | -0.1 |
C2H2O4 | Oxalic Acid | 104.4 | 107.3 | -2.9 |
B2PLYP/3-21G* for aHOC
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0 | ||||||||||||||||||||||||||||||||||||||||
-3 | -2.5 | -2 | -1.5 | -1 | -0.5 | 0 | 0.5 | 1 | 1.5 | 2 | 2.5 | 3 | ||||||||||||||||||||||||||||
Angle difference calc. - exp. (degrees) |
Species | Name | Difference (degrees) | |
---|---|---|---|
Most negative difference | C2H2O4 | Oxalic Acid | -2.9 |
Most positive difference | CH3OH | Methyl alcohol | 1.7 |