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Calculated Ionization Energy for for CH2F (fluoromethyl radical)

2009091408

PBE1PBE/STO-3G

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -136.7496952     -137.0150599     0.2653647     0.0000000 137.0150599
cm-1   5262.1     5177.7     84.4      
eV -3721.148 0.652 -3720.496 -3728.369 0.642 -3727.727 7.221 0.010 7.231 0.000 3728.369
A scaling factor of 0.8821 was used for the vibrational zero-point energy (VZPE).