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Calculated Ionization Energy for for CH2NH (Methanimine)

2009091408

MP2=FULL/6-31G*

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -93.9648485     -94.3230775     0.3582290     0.0000000 94.3230775
cm-1   7881.6     8412.2     -530.6      
eV -2556.914 0.977 -2555.936 -2566.661 1.043 -2565.618 9.748 -0.066 9.682 0.000 2566.661
A scaling factor of 0.9422 was used for the vibrational zero-point energy (VZPE).