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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

B1B95/cc-pVTZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -598.4617285     -598.7647455     0.3030170     0.0000000 598.7647455
cm-1   4067.5     3681.4     386.0      
eV -16284.972 0.504 -16284.468 -16293.217 0.456 -16292.761 8.246 0.048 8.293 0.000 16293.217
A scaling factor of 0.9571 was used for the vibrational zero-point energy (VZPE).