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Calculated Ionization Energy for for CH2F (fluoromethyl radical)

2009091408

B2PLYP/cc-pVDZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -138.6335571     -138.9538995     0.3203424     0.0000000 138.9538995
cm-1   5714.8     5233.6     481.2      
eV -3772.411 0.709 -3771.702 -3781.128 0.649 -3780.479 8.717 0.060 8.777 0.000 3781.128
A scaling factor of 0.9577 was used for the vibrational zero-point energy (VZPE).