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Calculated Ionization Energy for for CH2F (fluoromethyl radical)

2009091408

QCISD(T)=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 -138.6039227     -138.9319184     0.3279957     0.0000000 138.9319184
cm-1   5954.1     5464.5     489.6      
eV -3771.605 0.738 -3770.866 -3780.530 0.678 -3779.852 8.925 0.061 8.986 0.000 3780.530
A scaling factor of 1 was used for the vibrational zero-point energy (VZPE).