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Calculated Ionization Energy for for CH2F (fluoromethyl radical)

2009091408

QCISD(T)/aug-cc-pVTZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -138.5719941     -138.9000900     0.3280959     0.0000000 138.9000900
cm-1   5734.8     5256.0     478.8      
eV -3770.736 0.711 -3770.025 -3779.664 0.652 -3779.012 8.928 0.059 8.987 0.000 3779.664
A scaling factor of 0.9668 was used for the vibrational zero-point energy (VZPE).