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 |
---|---|---|---|---|
CH3CH(NH2)COOH | Alanine | 125.6 | 113.1 | 12.5 |
CH3CH(NH2)COOH | Alanine | 110.3 | 123.5 | -13.2 |
C3H8O2 | Propylene glycol | 108.1 | 109.3 | -1.2 |
CH3CH2OH | Ethanol | 107.8 | 107.4 | 0.4 |
CH3COOH | Acetic acid | 126.6 | 126.3 | 0.3 |
CH3COOH | Acetic acid | 110.6 | 111.2 | -0.6 |
CH3COCH3 | Acetone | 122.0 | 121.8 | 0.2 |
CH3CHO | Acetaldehyde | 123.9 | 124.5 | -0.6 |
C2H4O | Ethylene oxide | 59.2 | 59.2 | -0.0 |
CHOCH(CH3)CH3 | Propanal, 2-methyl- | 123.3 | 125.3 | -2.0 |
CH2CHCHO | Acrolein | 123.9 | 124.2 | -0.3 |
CH2CHCHO | Acrolein | 124.3 | 124.2 | 0.1 |
CH2ClCHO | chloroacetaldehyde | 123.3 | 121.6 | 1.7 |
C2H2O2 | Ethanedial | 121.2 | 121.4 | -0.2 |
C4H4O | Furan | 110.7 | 110.5 | 0.2 |
C4H10O2 | Ethane, 1,2-dimethoxy- | 113.2 | 107.5 | 5.7 |
CH2C(CH3)OCH3 | 1-Propene, 2-methoxy- | 125.8 | 119.0 | 6.8 |
C4H8O2 | Ethyl acetate | 124.1 | 125.7 | -1.6 |
C4H8O2 | Ethyl acetate | 111.9 | 110.7 | 1.2 |
C4H8O2 | Ethyl acetate | 108.2 | 107.1 | 1.1 |
C5H10O | 2H-Pyran, tetrahydro- | 112.0 | 111.8 | 0.2 |
C4H8O2 | 1,3-Dioxolane, 2-methyl- | 105.2 | 103.6 | 1.6 |
C4H8O2 | 1,3-Dioxolane, 2-methyl- | 110.9 | 110.8 | 0.1 |
C3H8O2 | 1,3-Propanediol | 108.0 | 112.4 | -4.4 |
C3H8O2 | 1,3-Propanediol | 112.0 | 107.2 | 4.8 |
C3O2 | Carbon suboxide | 179.2 | 180.0 | -0.8 |
CH3CH(CH3)ONO | Isopropyl nitrite | 107.6 | 109.6 | -2.0 |
C5H10O | 2-Butanone, 3-methyl- | 120.8 | 121.3 | -0.5 |
C4H10O | Propane, 2-methoxy- | 113.7 | 112.5 | 1.2 |
C4H10O | Propane, 2-methoxy- | 107.7 | 112.5 | -4.8 |
C3H4O | Methylketene | 180.0 | 179.7 | 0.3 |
B2PLYP=FULLultrafine/6-31G* for aCCO
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-15 | -10 | -5 | 0 | 5 | 10 | 15 | 20 | 25 | 30 | 35 | 40 | 45 | ||||||||||||||||||||||||||||
Angle difference calc. - exp. (degrees) |
Species | Name | Difference (degrees) | |
---|---|---|---|
Most negative difference | CH3CH(NH2)COOH | Alanine | -13.2 |
Most positive difference | CH3CH(NH2)COOH | Alanine | 12.5 |