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Calculated Ionization Energy for for CH2F (fluoromethyl radical)

2009091408

B3LYP/CEP-121G

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -30.5919328     -30.9429447     0.3510119     0.0000000 30.9429447
cm-1   5608.5     5081.4     527.2      
eV -832.449 0.695 -831.753 -842.000 0.630 -841.370 9.552 0.065 9.617 0.000 842.000
A scaling factor of 0.9745 was used for the vibrational zero-point energy (VZPE).