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 |
---|---|---|---|---|
HCOOH | Formic acid | 124.1 | 125.2 | -1.1 |
C2H4O | Ethylene oxide | 114.7 | 114.9 | -0.2 |
CH2CHCHO | Acrolein | 121.3 | 120.7 | 0.6 |
CH2CHCHO | Acrolein | 120.2 | 120.7 | -0.5 |
C4H4O | Furan | 115.9 | 115.8 | 0.1 |
CH3OCH3 | Dimethyl ether | 107.1 | 107.1 | 0.0 |
CH3OCH3 | Dimethyl ether | 111.0 | 111.3 | -0.3 |
CH3CH2CHO | Propanal | 120.5 | 120.0 | 0.5 |
C4H8O2 | Ethyl acetate | 108.3 | 108.6 | -0.3 |
HCO | Formyl radical | 119.5 | 124.1 | -4.6 |
B2PLYP=FULLultrafine/6-31+G** for aHCO
10 | ||||||||||||||||||||||||||||||||||||||||
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0 | ||||||||||||||||||||||||||||||||||||||||
-5 | -4.5 | -4 | -3.5 | -3 | -2.5 | -2 | -1.5 | -1 | -0.5 | 0 | 0.5 | 1 | ||||||||||||||||||||||||||||
Angle difference calc. - exp. (degrees) |
Species | Name | Difference (degrees) | |
---|---|---|---|
Most negative difference | HCO | Formyl radical | -4.6 |
Most positive difference | CH2CHCHO | Acrolein | 0.6 |