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Calculated Ionization Energy for for CH2F (fluoromethyl radical)

2009091408

PBEPBE/cc-pVDZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -138.5976519     -138.9214311     0.3237792     0.0000000 138.9214311
cm-1   5686.0     5198.9     487.0      
eV -3771.434 0.705 -3770.729 -3780.244 0.645 -3779.600 8.810 0.060 8.871 0.000 3780.244
A scaling factor of 0.9942 was used for the vibrational zero-point energy (VZPE).