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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 -93.9568743     -94.3152070     0.3583327     -93.9261422 0.3890648
cm-1   7886.1     8414.3     -528.2      
eV -2556.697 0.978 -2555.719 -2566.447 1.043 -2565.404 9.751 -0.065 9.685 -2555.860 10.587
A scaling factor of 0.943 was used for the vibrational zero-point energy (VZPE).