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Calculated Ionization Energy for for CH2NH (Methanimine)

2009091408

M06-2X/6-31+G**

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -94.2201619     -94.5867943     0.3666324     0.0000000 94.5867943
cm-1   7671.0     8445.9     -774.9      
eV -2563.861 0.951 -2562.910 -2573.838 1.047 -2572.790 9.977 -0.096 9.881 0.000 2573.838
A scaling factor of 0.9522 was used for the vibrational zero-point energy (VZPE).