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Calculated Ionization Energy for for CH2F (fluoromethyl radical)

2009091408

M06-2X/Def2TZVPP

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -138.7439433     -139.0735927     0.3296494     0.0000000 139.0735927
cm-1   6010.5     5496.1     514.4      
eV -3775.415 0.745 -3774.669 -3784.385 0.681 -3783.703 8.970 0.064 9.034 0.000 3784.385
A scaling factor of 1 was used for the vibrational zero-point energy (VZPE).