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 |
---|---|---|---|---|
C2H4O | Ethylene oxide | 61.6 | 61.3 | 0.3 |
C3H6O3 | 1,3,5-Trioxane | 109.5 | 109.2 | 0.3 |
C4H8O2 | Ethyl acetate | 115.7 | 115.1 | 0.6 |
CH3OC2H5 | Ethane, methoxy- | 111.7 | 111.7 | -0.0 |
C3H2O3 | vinylene carbonate | 106.9 | 107.2 | -0.3 |
QCISD(T)=FULL/6-31+G** for aCOC
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0 | ||||||||||||||||||||||||||||||||||||||||
-0.3 | -0.2 | -0.1 | 0 | 0.1 | 0.2 | 0.3 | 0.4 | 0.5 | 0.6 | 0.7 | 0.8 | 0.9 | ||||||||||||||||||||||||||||
Angle difference calc. - exp. (degrees) |
Species | Name | Difference (degrees) | |
---|---|---|---|
Most negative difference | C3H2O3 | vinylene carbonate | -0.3 |
Most positive difference | C4H8O2 | Ethyl acetate | 0.6 |