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Calculated Ionization Energy for for CH2F (fluoromethyl radical)

2009091408

MP3=FULL/Def2TZVPP

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -138.5866771     -138.9140423     0.3273652     0.0000000 138.9140423
cm-1   6083.0     5569.7     513.2      
eV -3771.135 0.754 -3770.381 -3780.043 0.691 -3779.353 8.908 0.064 8.972 0.000 3780.043
A scaling factor of 1 was used for the vibrational zero-point energy (VZPE).