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Calculated Ionization Energy for for CH2NH (Methanimine)

2009091408

PBEPBE/6-31G(2df,p)

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -94.1578250     -94.5112880     0.3534630     0.0000000 94.5112880
cm-1   7617.5     8408.3     -790.7      
eV -2562.165 0.944 -2561.220 -2571.783 1.042 -2570.740 9.618 -0.098 9.520 0.000 2571.783
A scaling factor of 0.9897 was used for the vibrational zero-point energy (VZPE).