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Calculated Ionization Energy for for CH2NH (Methanimine)

2009091408

mPW1PW91/3-21G*

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -93.7234639     -94.0687532     0.3452893     0.0000000 94.0687532
cm-1   7619.7     8344.6     -724.9      
eV -2550.345 0.945 -2549.400 -2559.741 1.035 -2558.706 9.396 -0.090 9.306 0.000 2559.741
A scaling factor of 0.9496 was used for the vibrational zero-point energy (VZPE).