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 |
CH3COOH | Acetic acid | 123.0 | 122.4 | 0.6 |
CH3OCHO | methyl formate | 125.9 | 125.4 | 0.5 |
C4H2O3 | Maleic Anhydride | 122.6 | 124.0 | -1.4 |
C3H8O2 | Methane, dimethoxy- | 114.3 | 113.5 | 0.8 |
C3H6O3 | 1,3,5-Trioxane | 112.0 | 119.5 | -7.5 |
CO2 | Carbon dioxide | 180.0 | 180.0 | 0.0 |
C4H8O2 | Ethyl acetate | 124.0 | 122.7 | 1.3 |
C2H2O4 | Oxalic Acid | 125.0 | 126.8 | -1.8 |
CH2O2 | Dioxirane | 66.2 | 65.3 | 0.9 |
C4H8O2 | 1,3-Dioxane | 115.0 | 112.8 | 2.2 |
C3H2O3 | vinylene carbonate | 108.8 | 106.9 | 1.9 |
HOCO+ | Hydrocarboxyl cation | 174.4 | 133.1 | 41.3 |
C2H4O4 | Formic acid dimer | 126.2 | 127.2 | -1.0 |
wB97X-D/3-21G* 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 | -7.5 |
Most positive difference | HOCO+ | Hydrocarboxyl cation | 41.3 |