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Calculated Ionization Energy for for CH2F (fluoromethyl radical)

2009091408

PBEPBE/TZVP

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -138.6447559     -138.9771074     0.3323515     0.0000000 138.9771074
cm-1   5679.3     5159.1     520.2      
eV -3772.716 0.704 -3772.012 -3781.759 0.640 -3781.120 9.044 0.065 9.108 0.000 3781.759
A scaling factor of 0.9888 was used for the vibrational zero-point energy (VZPE).