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 | 124.5 | 0.4 |
C3H6O3 | 1,3,5-Trioxane | 112.0 | 111.0 | 1.0 |
CO2 | Carbon dioxide | 180.0 | 180.0 | 0.0 |
C4H8O2 | Ethyl acetate | 124.0 | 122.5 | 1.5 |
C2H2O4 | Oxalic Acid | 125.0 | 124.9 | 0.1 |
C3H2O3 | vinylene carbonate | 108.8 | 107.3 | 1.5 |
C2H4O4 | Formic acid dimer | 126.2 | 125.8 | 0.4 |
wB97X-D/CEP-31G for aOCO
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-0.2 | 0 | 0.2 | 0.4 | 0.6 | 0.8 | 1 | 1.2 | 1.4 | 1.6 | 1.8 | 2 | 2.2 | ||||||||||||||||||||||||||||
Angle difference calc. - exp. (degrees) |
Species | Name | Difference (degrees) | |
---|---|---|---|
Most negative difference | C2H2O4 | Oxalic Acid | 0.1 |
Most positive difference | C3H2O3 | vinylene carbonate | 1.5 |