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Calculated Ionization Energy for for CH2F (fluoromethyl radical)

2009091408

CCSD(T)/Def2TZVPP

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -138.5677766     -138.8931471     0.3253705     0.0000000 138.8931471
cm-1   5973.5     5472.7     500.8      
eV -3770.621 0.741 -3769.880 -3779.475 0.679 -3778.796 8.854 0.062 8.916 0.000 3779.475
A scaling factor of 1 was used for the vibrational zero-point energy (VZPE).