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Calculated Ionization Energy for for CH2NH (Methanimine)

2009091408

MP4=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 -93.9991163     -94.3532617     0.3541454     0.0000000 94.3532617
cm-1   7941.7     8454.2     -512.5      
eV -2557.846 0.985 -2556.861 -2567.483 1.048 -2566.435 9.637 -0.064 9.573 0.000 2567.483
A scaling factor of 0.9616 was used for the vibrational zero-point energy (VZPE).