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Calculated Ionization Energy for for CH2NH (Methanimine)

2009091408

mPW1PW91/Def2TZVPP

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -94.2809256     -94.6416055     0.3606798     0.0000000 94.6416055
cm-1   7991.1     8813.5     -822.4      
eV -2565.514 0.991 -2564.524 -2575.329 1.093 -2574.236 9.815 -0.102 9.713 0.000 2575.329
A scaling factor of 1 was used for the vibrational zero-point energy (VZPE).