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Calculated Ionization Energy for for CH2F (fluoromethyl radical)

2009091408

CCSD/aug-cc-pVDZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -138.4435527     -138.7712767     0.3277240     0.0000000 138.7712767
cm-1   5736.0     5245.1     490.8      
eV -3767.241 0.711 -3766.529 -3776.158 0.650 -3775.508 8.918 0.061 8.979 0.000 3776.158
A scaling factor of 0.9634 was used for the vibrational zero-point energy (VZPE).