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Calculated Ionization Energy for for CH2NH (Methanimine)

2009091408

B3LYP/CEP-31G

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -16.9423414     -17.2913585     0.3490170     0.0000000 17.2913585
cm-1   7721.1     8426.0     -704.9      
eV -461.025 0.957 -460.067 -470.522 1.045 -469.477 9.497 -0.087 9.410 0.000 470.522
A scaling factor of 0.9684 was used for the vibrational zero-point energy (VZPE).