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 |
---|---|---|---|---|
C3H6 | Cyclopropane | 60.0 | 60.0 | 0.0 |
CH2CHCH3 | Propene | 124.8 | 125.0 | -0.2 |
C3H5 | Allyl radical | 124.6 | 124.8 | -0.2 |
B3LYPultrafine/CEP-121G* for aCCC
10 | ||||||||||||||||||||||||||||||||||||||||
8 | ||||||||||||||||||||||||||||||||||||||||
6 | ||||||||||||||||||||||||||||||||||||||||
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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 | CH2CHCH3 | Propene | -0.2 |
Most positive difference | C3H6 | Cyclopropane | 0.0 |