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Calculated Ionization Energy for for CH2F (fluoromethyl radical)

2009091408

QCISD/Def2TZVPP

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -138.5571599     -138.8822696     0.3251097     0.0000000 138.8822696
cm-1   6003.1     5510.9     492.2      
eV -3770.332 0.744 -3769.588 -3779.179 0.683 -3778.495 8.847 0.061 8.908 0.000 3779.179
A scaling factor of 1 was used for the vibrational zero-point energy (VZPE).