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Calculated Ionization Energy for for CH2NH (Methanimine)

2009091408

B1B95/6-31G(2df,p)

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -94.2318841     -94.5875508     0.3556667     0.0000000 94.5875508
cm-1   7638.5     8420.6     -782.0      
eV -2564.180 0.947 -2563.233 -2573.858 1.044 -2572.814 9.678 -0.097 9.581 0.000 2573.858
A scaling factor of 0.9577 was used for the vibrational zero-point energy (VZPE).