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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 |
---|---|---|---|---|
C2H5Br | Ethyl bromide | 112.2 | 112.3 | -0.1 |
C2H5Br | Ethyl bromide | 110.0 | 109.2 | 0.8 |
C2H5I | Ethyl iodide | 112.6 | 112.3 | 0.2 |
C2H5I | Ethyl iodide | 108.6 | 109.2 | -0.6 |
C2H5I | Ethyl iodide | 110.8 | 111.4 | -0.6 |
wB97X-D/cc-pVTZ-PP for aHCC
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-0.8 | -0.6 | -0.4 | -0.2 | 0 | 0.2 | 0.4 | 0.6 | 0.8 | 1 | 1.2 | 1.4 | 1.6 | ||||||||||||||||||||||||||||
Angle difference calc. - exp. (degrees) |
Species | Name | Difference (degrees) | |
---|---|---|---|
Most negative difference | C2H5I | Ethyl iodide | -0.6 |
Most positive difference | C2H5Br | Ethyl bromide | 0.8 |