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 |
C3H6O3 | 1,3,5-Trioxane | 112.0 | 111.9 | 0.1 |
CO2 | Carbon dioxide | 180.0 | 180.0 | 0.0 |
C4H8O2 | Ethyl acetate | 124.0 | 122.8 | 1.2 |
C2H2O4 | Oxalic Acid | 125.0 | 126.9 | -1.9 |
C3H2O3 | vinylene carbonate | 108.8 | 106.9 | 1.9 |
C2H4O4 | Formic acid dimer | 126.2 | 126.8 | -0.6 |
B2PLYP=FULL/3-21G 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 | C2H2O4 | Oxalic Acid | -1.9 |
Most positive difference | C3H2O3 | vinylene carbonate | 1.9 |