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Calculated Ionization Energy for for CH2F (fluoromethyl radical)

2009091408

QCISD(T)=FULL/cc-pVDZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -138.4344791     -138.7480020     0.3135230     0.0000000 138.7480020
cm-1   5737.9     5254.0     483.9      
eV -3766.994 0.711 -3766.282 -3775.525 0.651 -3774.874 8.531 0.060 8.591 0.000 3775.525
A scaling factor of 0.959 was used for the vibrational zero-point energy (VZPE).