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 | 101.3 | 4.1 |
HCOOH | Formic acid | 106.3 | 101.8 | 4.5 |
CH3OH | Methyl alcohol | 108.9 | 101.2 | 7.6 |
CF3COOH | trifluoroacetic acid | 107.0 | 109.0 | -2.0 |
HOCH2COOH | Hydroxyacetic acid | 105.5 | 102.0 | 3.5 |
HOCH2COOH | Hydroxyacetic acid | 105.2 | 99.7 | 5.5 |
C3H6O | 2-Propen-1-ol | 107.3 | 101.0 | 6.3 |
C2H2O4 | Oxalic Acid | 104.4 | 100.2 | 4.2 |
C3H8O2 | 1,3-Propanediol | 109.0 | 100.4 | 8.6 |
C3H8O2 | 1,3-Propanediol | 97.0 | 102.7 | -5.7 |
CH2CHOH | ethenol | 108.3 | 102.5 | 5.8 |
HOCO+ | Hydrocarboxyl cation | 119.4 | 109.2 | 10.2 |
MP2=FULL/STO-3G for aHOC
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-6 | -4 | -2 | 0 | 2 | 4 | 6 | 8 | 10 | 12 | 14 | 16 | 18 | ||||||||||||||||||||||||||||
Angle difference calc. - exp. (degrees) |
Species | Name | Difference (degrees) | |
---|---|---|---|
Most negative difference | C3H8O2 | 1,3-Propanediol | -5.7 |
Most positive difference | HOCO+ | Hydrocarboxyl cation | 10.2 |