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Calculated Ionization Energy for for CH2F (fluoromethyl radical)

2009091408

QCISD/6-311+G(3df,2p)

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -138.5479446     -138.8738435     0.3258989     0.0000000 138.8738435
cm-1   5719.4     5241.3     478.2      
eV -3770.081 0.709 -3769.372 -3778.949 0.650 -3778.300 8.868 0.059 8.927 0.000 3778.949
A scaling factor of 0.9537 was used for the vibrational zero-point energy (VZPE).