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 |
---|---|---|---|---|
CH3I | methyl iodide | 107.5 | 107.7 | -0.2 |
C2H5I | Ethyl iodide | 104.8 | 104.8 | 0.0 |
CH2FI | fluoroiodomethane | 107.0 | 107.2 | -0.2 |
HF/6-311G* for aHCI
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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 | CH3I | methyl iodide | -0.2 |
Most positive difference | C2H5I | Ethyl iodide | 0.0 |