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Calculated Ionization Energy for for CH2F (fluoromethyl radical)

2009091408

wB97X-D/aug-cc-pVTZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -138.7566937     -139.0860344     0.3293407     0.0000000 139.0860344
cm-1   5680.2     5197.6     482.6      
eV -3775.762 0.704 -3775.057 -3784.723 0.644 -3784.079 8.962 0.060 9.022 0.000 3784.723
A scaling factor of 0.9566 was used for the vibrational zero-point energy (VZPE).