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 | 125.2 | -0.3 |
CH3COOH | Acetic acid | 123.0 | 122.3 | 0.7 |
CH3OCHO | methyl formate | 125.9 | 125.9 | 0.0 |
C3H8O2 | Methane, dimethoxy- | 114.3 | 114.0 | 0.3 |
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 | 123.5 | 0.5 |
C3H2O3 | vinylene carbonate | 108.8 | 107.6 | 1.2 |
B3LYP/6-311+G(3df,2p) for aOCO
10 | ||||||||||||||||||||||||||||||||||||||||
8 | ||||||||||||||||||||||||||||||||||||||||
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2 | ||||||||||||||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||||||||||||||
-0.4 | -0.2 | 0 | 0.2 | 0.4 | 0.6 | 0.8 | 1 | 1.2 | 1.4 | 1.6 | 1.8 | 2 | ||||||||||||||||||||||||||||
Angle difference calc. - exp. (degrees) |
Species | Name | Difference (degrees) | |
---|---|---|---|
Most negative difference | HCOOH | Formic acid | -0.3 |
Most positive difference | C3H2O3 | vinylene carbonate | 1.2 |