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Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology |
You are here: Home > Geometry > Experimental > Same bond/angle many molecules OR Comparisons > Geometry > Bonds, angles > Same bond/angle many molecules |
Species | Name | Experimental Angle | Calculated Angle | Difference |
---|---|---|---|---|
CH2CHF | Ethene, fluoro- | 120.9 | 119.0 | 1.9 |
CH2CHF | Ethene, fluoro- | 119.0 | 121.4 | -2.4 |
CH2CHF | Ethene, fluoro- | 129.2 | 126.1 | 3.1 |
C2H2O2 | Ethanedial | 112.2 | 115.2 | -3.0 |
C2H4F2 | 1,2-difluoroethane | 111.4 | 110.8 | 0.6 |
C2H4F2 | 1,2-difluoroethane | 108.4 | 109.9 | -1.5 |
C2H4F2 | 1,2-difluoroethane | 111.3 | 108.5 | 2.8 |
C2H | Ethynyl radical | 180.0 | 180.0 | 0.0 |
C2H3 | vinyl | 137.3 | 136.5 | 0.8 |
C2H3 | vinyl | 121.5 | 121.4 | 0.1 |
ROMP2/TZVP for aHCC
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-3 | -2 | -1 | 0 | 1 | 2 | 3 | 4 | 5 | 6 | 7 | 8 | 9 | ||||||||||||||||||||||||||||
Angle difference calc. - exp. (degrees) |
Species | Name | Difference (degrees) | |
---|---|---|---|
Most negative difference | C2H2O2 | Ethanedial | -3.0 |
Most positive difference | CH2CHF | Ethene, fluoro- | 3.1 |