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Calculated Ionization Energy for for CH2F (fluoromethyl radical)

2009091408

B3LYPultrafine/TZVP

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -138.7950703     -139.1312389     0.3361686     0.0000000 139.1312389
cm-1   5696.9     5171.3     525.6      
eV -3776.806 0.706 -3776.100 -3785.954 0.641 -3785.312 9.148 0.065 9.213 0.000 3785.954
A scaling factor of 0.9634 was used for the vibrational zero-point energy (VZPE).