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Calculated Ionization Energy for for CH2F (fluoromethyl radical)

2009091408

QCISD(T)/cc-pVDZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -138.4303652     -138.7439020     0.3135368     0.0000000 138.7439020
cm-1   5693.5     5214.3     479.2      
eV -3766.882 0.706 -3766.176 -3775.414 0.646 -3774.767 8.532 0.059 8.591 0.000 3775.414
A scaling factor of 0.9531 was used for the vibrational zero-point energy (VZPE).