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Calculated Ionization Energy for for CH2NH (Methanimine)

2009091408

HF/6-311G*

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -93.7371786     -94.0496388     0.3124602     0.0000000 94.0496388
cm-1   7829.6     8554.3     -724.6      
eV -2550.718 0.971 -2549.748 -2559.221 1.061 -2558.160 8.502 -0.090 8.413 0.000 2559.221
A scaling factor of 0.9044 was used for the vibrational zero-point energy (VZPE).