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Calculated Ionization Energy for for CH2F (fluoromethyl radical)

2009091408

CCSD/cc-pVQZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -138.5892200     -138.9166643     0.3274444     0.0000000 138.9166643
cm-1   5724.6     5232.8     491.7      
eV -3771.204 0.710 -3770.495 -3780.115 0.649 -3779.466 8.910 0.061 8.971 0.000 3780.115
A scaling factor of 0.9505 was used for the vibrational zero-point energy (VZPE).