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 | 114.6 | -4.1 |
C3H8O2 | Propylene glycol | 108.0 | 112.3 | -4.3 |
CH3CH2OH | Ethanol | 105.4 | 114.1 | -8.7 |
HCOOH | Formic acid | 106.3 | 115.3 | -9.0 |
CH3OH | Methyl alcohol | 108.9 | 113.9 | -5.0 |
CF3COOH | trifluoroacetic acid | 107.0 | 109.7 | -2.7 |
HOCH2COOH | Hydroxyacetic acid | 105.5 | 115.1 | -9.6 |
HOCH2COOH | Hydroxyacetic acid | 105.2 | 113.8 | -8.6 |
C3H6O | 2-Propen-1-ol | 107.3 | 113.8 | -6.5 |
C6H5OH | phenol | 109.0 | 115.1 | -6.1 |
C2H2O4 | Oxalic Acid | 104.4 | 116.3 | -11.9 |
C3H8O2 | 1,3-Propanediol | 109.0 | 111.4 | -2.4 |
C3H8O2 | 1,3-Propanediol | 97.0 | 114.5 | -17.5 |
CH2CHOH | ethenol | 108.3 | 115.2 | -6.9 |
HOCO+ | Hydrocarboxyl cation | 119.4 | 132.7 | -13.3 |
HF/SDD for aHOC
10 | ||||||||||||||||||||||||||||||||||||||||
8 | ||||||||||||||||||||||||||||||||||||||||
6 | ||||||||||||||||||||||||||||||||||||||||
4 | ||||||||||||||||||||||||||||||||||||||||
2 | ||||||||||||||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||||||||||||||
-18 | -16 | -14 | -12 | -10 | -8 | -6 | -4 | -2 | 0 | 2 | 4 | 6 | ||||||||||||||||||||||||||||
Angle difference calc. - exp. (degrees) |
Species | Name | Difference (degrees) | |
---|---|---|---|
Most negative difference | C3H8O2 | 1,3-Propanediol | -17.5 |
Most positive difference | C3H8O2 | 1,3-Propanediol | -2.4 |