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 | 124.9 | 126.2 | -1.3 |
CH3COOH | Acetic acid | 123.0 | 122.9 | 0.1 |
CH3OCHO | methyl formate | 125.9 | 126.4 | -0.5 |
C3H6O3 | 1,3,5-Trioxane | 112.0 | 111.4 | 0.6 |
CO2 | Carbon dioxide | 180.0 | 180.0 | 0.0 |
C2H2O4 | Oxalic Acid | 125.0 | 125.8 | -0.8 |
CH2O2 | Dioxirane | 66.2 | 65.0 | 1.2 |
C3H2O3 | vinylene carbonate | 108.8 | 108.5 | 0.3 |
CCSD=FULL/6-31G(2df,p) for aOCO
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-1.5 | -1 | -0.5 | 0 | 0.5 | 1 | 1.5 | 2 | 2.5 | 3 | 3.5 | 4 | 4.5 | ||||||||||||||||||||||||||||
Angle difference calc. - exp. (degrees) |
Species | Name | Difference (degrees) | |
---|---|---|---|
Most negative difference | HCOOH | Formic acid | -1.3 |
Most positive difference | CH2O2 | Dioxirane | 1.2 |