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Calculated Ionization Energy for for CH2F (fluoromethyl radical)

2009091408

M06-2X/TZVP

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -138.7359939     -139.0675583     0.3315644     0.0000000 139.0675583
cm-1   5701.5     5207.1     494.5      
eV -3775.198 0.707 -3774.491 -3784.221 0.646 -3783.575 9.022 0.061 9.084 0.000 3784.221
A scaling factor of 0.9462 was used for the vibrational zero-point energy (VZPE).