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Calculated Ionization Energy for for CH2NH (Methanimine)

2009091408

MP3/6-31+G**

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -94.0028393     -94.3569723     0.3541330     0.0000000 94.3569723
cm-1   7851.7     8434.5     -582.8      
eV -2557.947 0.973 -2556.974 -2567.584 1.046 -2566.538 9.636 -0.072 9.564 0.000 2567.584
A scaling factor of 0.9305 was used for the vibrational zero-point energy (VZPE).