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Calculated Ionization Energy for for CH2F (fluoromethyl radical)

2009091408

MP4=FULL/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 -138.6076970     -138.9328055     0.3251085     0.0000000 138.9328055
cm-1   5973.7     5480.2     493.5      
eV -3771.707 0.741 -3770.967 -3780.554 0.679 -3779.874 8.847 0.061 8.908 0.000 3780.554
A scaling factor of 1 was used for the vibrational zero-point energy (VZPE).