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Calculated Ionization Energy for for CH2F (fluoromethyl radical)

2009091408

MP4/6-31G*

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -138.3936449     -138.7026377     0.3089928     0.0000000 138.7026377
cm-1   5738.9     5309.3     429.6      
eV -3765.883 0.712 -3765.171 -3774.291 0.658 -3773.632 8.408 0.053 8.461 0.000 3774.291
A scaling factor of 0.9548 was used for the vibrational zero-point energy (VZPE).