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Calculated Ionization Energy for for CH2NH (Methanimine)

2009091408

MP2/6-31G**

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -93.9793447     -94.3409119     0.3615672     0.0000000 94.3409119
cm-1   7889.4     8406.5     -517.2      
eV -2557.308 0.978 -2556.330 -2567.147 1.042 -2566.104 9.839 -0.064 9.775 0.000 2567.147
A scaling factor of 0.9365 was used for the vibrational zero-point energy (VZPE).