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Calculated Ionization Energy for for CH2F (fluoromethyl radical)

2009091408

TPSSh/aug-cc-pVQZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -138.8088035     -139.1417124     0.3329089     0.0000000 139.1417124
cm-1   5895.0     5380.4     514.6      
eV -3777.180 0.731 -3776.449 -3786.239 0.667 -3785.571 9.059 0.064 9.123 0.000 3786.239
A scaling factor of 1 was used for the vibrational zero-point energy (VZPE).