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Calculated Ionization Energy for for CH2F (fluoromethyl radical)

2009091408

PBEPBE/STO-3G

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -136.7322141     -136.9864985     0.2542844     0.0000000 136.9864985
cm-1   5239.0     5160.3     78.7      
eV -3720.673 0.650 -3720.023 -3727.592 0.640 -3726.952 6.919 0.010 6.929 0.000 3727.592
A scaling factor of 0.9136 was used for the vibrational zero-point energy (VZPE).