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return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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Calculated Ionization Energy for for CHFCl (Chlorofluoromethyl radical)

2009091E

CCSD/TZVP

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -597.5684790     -597.8728158     0.3043369     0.0000000 597.8728158
cm-1   4105.8     3756.2     349.6      
eV -16260.665 0.509 -16260.156 -16268.947 0.466 -16268.481 8.281 0.043 8.325 0.000 16268.947
A scaling factor of 0.9544 was used for the vibrational zero-point energy (VZPE).