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 |
---|---|---|---|---|
H2NCH2COOH | Glycine | 110.5 | 109.0 | 1.5 |
C3H8O2 | Propylene glycol | 108.0 | 102.7 | 5.3 |
CH3CH2OH | Ethanol | 105.4 | 108.0 | -2.6 |
HCOOH | Formic acid | 106.3 | 109.4 | -3.1 |
CH3OH | Methyl alcohol | 108.9 | 107.5 | 1.4 |
CF3COOH | trifluoroacetic acid | 107.0 | 108.2 | -1.2 |
HOCH2COOH | Hydroxyacetic acid | 105.5 | 109.8 | -4.3 |
HOCH2COOH | Hydroxyacetic acid | 105.2 | 105.0 | 0.2 |
C3H6O | 2-Propen-1-ol | 107.3 | 107.7 | -0.4 |
C6H5OH | phenol | 109.0 | 110.2 | -1.2 |
C2H2O4 | Oxalic Acid | 104.4 | 107.4 | -3.0 |
C3H8O2 | 1,3-Propanediol | 109.0 | 104.0 | 5.0 |
C3H8O2 | 1,3-Propanediol | 97.0 | 109.6 | -12.6 |
CH2CHOH | ethenol | 108.3 | 110.1 | -1.8 |
HOCO+ | Hydrocarboxyl cation | 119.4 | 131.3 | -12.0 |
mPW1PW91/3-21G for aHOC
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0 | ||||||||||||||||||||||||||||||||||||||||
-14 | -12 | -10 | -8 | -6 | -4 | -2 | 0 | 2 | 4 | 6 | 8 | 10 | ||||||||||||||||||||||||||||
Angle difference calc. - exp. (degrees) |
Species | Name | Difference (degrees) | |
---|---|---|---|
Most negative difference | C3H8O2 | 1,3-Propanediol | -12.6 |
Most positive difference | C3H8O2 | Propylene glycol | 5.3 |