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Calculated Ionization Energy for for CH2F (fluoromethyl radical)

2009091408

M06-2X/cc-pVTZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -138.7397819     -139.0692547     0.3294729     0.0000000 139.0692547
cm-1   5736.0     5244.4     491.6      
eV -3775.301 0.711 -3774.590 -3784.267 0.650 -3783.617 8.965 0.061 9.026 0.000 3784.267
A scaling factor of 0.9551 was used for the vibrational zero-point energy (VZPE).