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 | 59.5 | 2.1 |
C6H5OCH3 | Anisole | 113.8 | 116.5 | -2.7 |
C4H2O3 | Maleic Anhydride | 107.9 | 107.5 | 0.4 |
C4H4O | Furan | 106.6 | 105.8 | 0.8 |
C3H6O3 | 1,3,5-Trioxane | 109.5 | 107.1 | 2.4 |
CH3OCH3 | Dimethyl ether | 111.2 | 109.7 | 1.5 |
C4H8O2 | Ethyl acetate | 115.7 | 113.7 | 2.0 |
C3H3NO | Oxazole | 103.9 | 104.9 | -1.0 |
C4H8O2 | 1,3-Dioxane | 110.9 | 108.2 | 2.7 |
CH3OC2H5 | Ethane, methoxy- | 111.7 | 110.3 | 1.4 |
C3H2O3 | vinylene carbonate | 106.9 | 106.8 | 0.1 |
PBEPBE/3-21G* for aCOC
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0 | ||||||||||||||||||||||||||||||||||||||||
-3 | -2.5 | -2 | -1.5 | -1 | -0.5 | 0 | 0.5 | 1 | 1.5 | 2 | 2.5 | 3 | ||||||||||||||||||||||||||||
Angle difference calc. - exp. (degrees) |
Species | Name | Difference (degrees) | |
---|---|---|---|
Most negative difference | C6H5OCH3 | Anisole | -2.7 |
Most positive difference | C4H8O2 | 1,3-Dioxane | 2.7 |