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 |
---|---|---|---|---|
C2H5Br | Ethyl bromide | 112.2 | 112.5 | -0.3 |
C2H5Br | Ethyl bromide | 110.0 | 109.3 | 0.7 |
C2H5I | Ethyl iodide | 112.6 | 112.7 | -0.1 |
C2H5I | Ethyl iodide | 108.6 | 109.3 | -0.7 |
C2H5I | Ethyl iodide | 110.8 | 111.4 | -0.6 |
B2PLYP=FULLultrafine/cc-pVTZ-PP for aHCC
10 | ||||||||||||||||||||||||||||||||||||||||
8 | ||||||||||||||||||||||||||||||||||||||||
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2 | ||||||||||||||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||||||||||||||
-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 | -0.7 |
Most positive difference | C2H5Br | Ethyl bromide | 0.7 |