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 CH2F (fluoromethyl radical)

2009091408

CCSD(T)=FULL/cc-pVDZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -138.4338081     -138.7476147     0.3138065     0.0000000 138.7476147
cm-1   5771.3     5280.2     491.2      
eV -3766.975 0.716 -3766.260 -3775.515 0.655 -3774.860 8.539 0.061 8.600 0.000 3775.515
A scaling factor of 0.9632 was used for the vibrational zero-point energy (VZPE).