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Calculated Ionization Energy for for CH2F (fluoromethyl radical)

2009091408

CCSD=FULL/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 -138.5891971     -138.9175207     0.3283237     0.0000000 138.9175207
cm-1   5724.5     5247.8     476.8      
eV -3771.204 0.710 -3770.494 -3780.138 0.651 -3779.487 8.934 0.059 8.993 0.000 3780.138
A scaling factor of 0.951 was used for the vibrational zero-point energy (VZPE).