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 | 106.4 | -1.0 |
HCOOH | Formic acid | 106.3 | 107.3 | -1.0 |
CH3OH | Methyl alcohol | 108.9 | 105.9 | 3.0 |
CF3COOH | trifluoroacetic acid | 107.0 | 107.7 | -0.7 |
HOCH2COOH | Hydroxyacetic acid | 105.5 | 107.9 | -2.4 |
HOCH2COOH | Hydroxyacetic acid | 105.2 | 103.0 | 2.2 |
C3H6O | 2-Propen-1-ol | 107.3 | 106.0 | 1.3 |
C2H2O4 | Oxalic Acid | 104.4 | 104.2 | 0.2 |
C3H8O2 | 1,3-Propanediol | 109.0 | 102.6 | 6.4 |
C3H8O2 | 1,3-Propanediol | 97.0 | 107.9 | -10.9 |
CH2CHOH | ethenol | 108.3 | 108.5 | -0.2 |
HOCO+ | Hydrocarboxyl cation | 119.4 | 128.7 | -9.3 |
PBEPBE/3-21G* for aHOC
10 | ||||||||||||||||||||||||||||||||||||||||
8 | ||||||||||||||||||||||||||||||||||||||||
6 | ||||||||||||||||||||||||||||||||||||||||
4 | ||||||||||||||||||||||||||||||||||||||||
2 | ||||||||||||||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||||||||||||||
-12 | -10 | -8 | -6 | -4 | -2 | 0 | 2 | 4 | 6 | 8 | 10 | 12 | ||||||||||||||||||||||||||||
Angle difference calc. - exp. (degrees) |
Species | Name | Difference (degrees) | |
---|---|---|---|
Most negative difference | C3H8O2 | 1,3-Propanediol | -10.9 |
Most positive difference | C3H8O2 | 1,3-Propanediol | 6.4 |