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 | 125.0 | -0.1 |
C4H2O3 | Maleic Anhydride | 122.6 | 122.5 | 0.1 |
C3H6O3 | 1,3,5-Trioxane | 112.0 | 111.4 | 0.6 |
CO2 | Carbon dioxide | 180.0 | 180.0 | 0.0 |
C4H8O2 | Ethyl acetate | 124.0 | 122.8 | 1.2 |
C2H2O4 | Oxalic Acid | 125.0 | 123.9 | 1.1 |
CH2O2 | Dioxirane | 66.2 | 68.2 | -2.0 |
C4H8O2 | 1,3-Dioxane | 115.0 | 112.7 | 2.3 |
C3H2O3 | vinylene carbonate | 108.8 | 106.8 | 2.0 |
HOCO+ | Hydrocarboxyl cation | 174.4 | 171.0 | 3.4 |
C2H4O4 | Formic acid dimer | 126.2 | 126.0 | 0.2 |
MP2=FULL/6-31G for aOCO
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-2 | -1.5 | -1 | -0.5 | 0 | 0.5 | 1 | 1.5 | 2 | 2.5 | 3 | 3.5 | 4 | ||||||||||||||||||||||||||||
Angle difference calc. - exp. (degrees) |
Species | Name | Difference (degrees) | |
---|---|---|---|
Most negative difference | CH2O2 | Dioxirane | -2.0 |
Most positive difference | HOCO+ | Hydrocarboxyl cation | 3.4 |