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 | 108.0 | -0.5 |
C2H5I | Ethyl iodide | 104.8 | 105.4 | -0.5 |
CH2FI | fluoroiodomethane | 107.0 | 107.1 | -0.1 |
CCSD(T)/6-311G* for aHCI
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-0.55 | -0.5 | -0.45 | -0.4 | -0.35 | -0.3 | -0.25 | -0.2 | -0.15 | -9.99999999999999E-02 | -4.99999999999999E-02 | 1.11022302462516E-16 | 5.00000000000002E-02 | ||||||||||||||||||||||||||||
Angle difference calc. - exp. (degrees) |
Species | Name | Difference (degrees) | |
---|---|---|---|
Most negative difference | C2H5I | Ethyl iodide | -0.5 |
Most positive difference | CH2FI | fluoroiodomethane | -0.1 |