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 | 124.8 | 0.1 |
CH3COOH | Acetic acid | 123.0 | 122.1 | 0.9 |
CH3OCHO | methyl formate | 125.9 | 125.9 | -0.0 |
C4H2O3 | Maleic Anhydride | 122.6 | 123.1 | -0.5 |
C3H8O2 | Methane, dimethoxy- | 114.3 | 113.8 | 0.5 |
C3H6O3 | 1,3,5-Trioxane | 112.0 | 119.1 | -7.1 |
CO2 | Carbon dioxide | 180.0 | 180.0 | 0.0 |
C4H8O2 | Ethyl acetate | 124.0 | 123.3 | 0.7 |
C2H2O4 | Oxalic Acid | 125.0 | 125.2 | -0.2 |
CH2O2 | Dioxirane | 66.2 | 64.4 | 1.8 |
C4H8O2 | 1,3-Dioxane | 115.0 | 112.8 | 2.2 |
C3H2O3 | vinylene carbonate | 108.8 | 107.9 | 0.9 |
HOCO+ | Hydrocarboxyl cation | 174.4 | 131.7 | 42.7 |
C2H4O4 | Formic acid dimer | 126.2 | 126.2 | 0.0 |
wB97X-D/6-31+G** for aOCO
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-10 | -5 | 0 | 5 | 10 | 15 | 20 | 25 | 30 | 35 | 40 | 45 | 50 | ||||||||||||||||||||||||||||
Angle difference calc. - exp. (degrees) |
Species | Name | Difference (degrees) | |
---|---|---|---|
Most negative difference | C3H6O3 | 1,3,5-Trioxane | -7.1 |
Most positive difference | HOCO+ | Hydrocarboxyl cation | 42.7 |