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Calculated Ionization Energy for for CH2F (fluoromethyl radical)

2009091408

TPSSh/6-31+G**

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -138.7477794     -139.0823447     0.3345654     0.0000000 139.0823447
cm-1   5719.0     5229.8     489.2      
eV -3775.519 0.709 -3774.810 -3784.623 0.648 -3783.975 9.104 0.061 9.165 0.000 3784.623
A scaling factor of 0.9625 was used for the vibrational zero-point energy (VZPE).