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Calculated Ionization Energy for for CH2NH (Methanimine)

2009091408

CCD/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 -94.0481899     -94.4080344     0.3598445     0.0000000 94.4080344
cm-1   7858.7     8465.9     -607.1      
eV -2559.181 0.974 -2558.207 -2568.973 1.050 -2567.924 9.792 -0.075 9.717 0.000 2568.973
A scaling factor of 0.9472 was used for the vibrational zero-point energy (VZPE).