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Calculated Ionization Energy for for CH2NH (Methanimine)

2009091408

MP3=FULL/6-31G*

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -93.9854719     -94.3375453     0.3520734     0.0000000 94.3375453
cm-1   7857.4     8426.7     -569.3      
eV -2557.475 0.974 -2556.501 -2567.055 1.045 -2566.010 9.580 -0.071 9.510 0.000 2567.055
A scaling factor of 0.9383 was used for the vibrational zero-point energy (VZPE).