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 | 111.2 | -0.7 |
C3H8O2 | Propylene glycol | 108.0 | 111.2 | -3.2 |
CH3CH2OH | Ethanol | 105.4 | 110.9 | -5.5 |
HCOOH | Formic acid | 106.3 | 112.0 | -5.7 |
CH3OH | Methyl alcohol | 108.9 | 110.8 | -1.9 |
CF3COOH | trifluoroacetic acid | 107.0 | 109.0 | -2.0 |
HOCH2COOH | Hydroxyacetic acid | 105.5 | 111.8 | -6.3 |
HOCH2COOH | Hydroxyacetic acid | 105.2 | 109.8 | -4.6 |
C3H6O | 2-Propen-1-ol | 107.3 | 110.5 | -3.2 |
C6H5OH | phenol | 109.0 | 112.1 | -3.1 |
C2H2O4 | Oxalic Acid | 104.4 | 111.6 | -7.2 |
C3H8O2 | 1,3-Propanediol | 109.0 | 107.5 | 1.5 |
C3H8O2 | 1,3-Propanediol | 97.0 | 111.8 | -14.8 |
CH2CHOH | ethenol | 108.3 | 112.2 | -3.9 |
HOCO+ | Hydrocarboxyl cation | 119.4 | 133.0 | -13.6 |
B3LYP/LANL2DZ for aHOC
10 | ||||||||||||||||||||||||||||||||||||||||
8 | ||||||||||||||||||||||||||||||||||||||||
6 | ||||||||||||||||||||||||||||||||||||||||
4 | ||||||||||||||||||||||||||||||||||||||||
2 | ||||||||||||||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||||||||||||||
-16 | -14 | -12 | -10 | -8 | -6 | -4 | -2 | 0 | 2 | 4 | 6 | 8 | ||||||||||||||||||||||||||||
Angle difference calc. - exp. (degrees) |
Species | Name | Difference (degrees) | |
---|---|---|---|
Most negative difference | C3H8O2 | 1,3-Propanediol | -14.8 |
Most positive difference | C3H8O2 | 1,3-Propanediol | 1.5 |