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Calculated Ionization Energy for for CH2NH (Methanimine)

2009091408

BLYP/6-311G**

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -94.2668393     -94.6216829     0.3548436     0.0000000 94.6216829
cm-1   7602.7     8421.1     -818.4      
eV -2565.131 0.943 -2564.189 -2574.787 1.044 -2573.743 9.656 -0.101 9.554 0.000 2574.787
A scaling factor of 0.9961 was used for the vibrational zero-point energy (VZPE).