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Calculated Ionization Energy for for CH2F (fluoromethyl radical)

2009091408

B97D3/6-31G*

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -138.6710949     -138.9909495     0.3198546     0.0000000 138.9909495
cm-1   5738.0     5253.7     484.3      
eV -3773.432 0.711 -3772.721 -3782.136 0.651 -3781.485 8.704 0.060 8.764 0.000 3782.136
A scaling factor of 0.9804 was used for the vibrational zero-point energy (VZPE).