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 | 61.8 | -0.2 |
C3H6O3 | 1,3,5-Trioxane | 109.5 | 109.2 | 0.3 |
C4H8O2 | Ethyl acetate | 115.7 | 115.5 | 0.2 |
C3H3NO | Oxazole | 103.9 | 103.8 | 0.1 |
CH3OC2H5 | Ethane, methoxy- | 111.7 | 111.6 | 0.1 |
C3H2O3 | vinylene carbonate | 106.9 | 107.1 | -0.2 |
CCSD=FULL/TZVP for aCOC
10 | ||||||||||||||||||||||||||||||||||||||||
8 | ||||||||||||||||||||||||||||||||||||||||
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2 | ||||||||||||||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||||||||||||||
-0.25 | -0.2 | -0.15 | -0.1 | -0.05 | 0 | 0.05 | 0.1 | 0.15 | 0.2 | 0.25 | 0.3 | 0.35 | ||||||||||||||||||||||||||||
Angle difference calc. - exp. (degrees) |
Species | Name | Difference (degrees) | |
---|---|---|---|
Most negative difference | C2H4O | Ethylene oxide | -0.2 |
Most positive difference | C3H6O3 | 1,3,5-Trioxane | 0.3 |