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Calculated Ionization Energy for for CH2F (fluoromethyl radical)

2009091408

QCISD(T)/TZVP

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -138.4970330     -138.8180810     0.3210481     0.0000000 138.8180810
cm-1   5779.9     5316.3     463.5      
eV -3768.696 0.717 -3767.979 -3777.432 0.659 -3776.773 8.736 0.057 8.794 0.000 3777.432
A scaling factor of 0.9632 was used for the vibrational zero-point energy (VZPE).