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Calculated Ionization Energy for for CH2F (fluoromethyl radical)

2009091408

QCISD(T)/6-31G*

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -138.3921689     -138.7030495     0.3108807     0.0000000 138.7030495
cm-1   5762.6     5304.0     458.6      
eV -3765.842 0.714 -3765.128 -3774.302 0.658 -3773.644 8.459 0.057 8.516 0.000 3774.302
A scaling factor of 0.9593 was used for the vibrational zero-point energy (VZPE).