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Calculated Ionization Energy for for CH2F (fluoromethyl radical)

2009091408

HF/STO-3G

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -136.2727929     -136.5350291     0.2622362     0.0000000 136.5350291
cm-1   5212.5     5130.4     82.1      
eV -3708.171 0.646 -3707.525 -3715.307 0.636 -3714.671 7.136 0.010 7.146 0.000 3715.307
A scaling factor of 0.8165 was used for the vibrational zero-point energy (VZPE).