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Calculated Ionization Energy for for CH2NH (Methanimine)

2009091408

MP3=FULL/6-311G*

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -94.0471705     -94.4025277     0.3553572     0.0000000 94.4025277
cm-1   8315.6     8967.0     -651.4      
eV -2559.154 1.031 -2558.123 -2568.823 1.112 -2567.712 9.670 -0.081 9.589 0.000 2568.823
A scaling factor of 1 was used for the vibrational zero-point energy (VZPE).