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Calculated Ionization Energy for for CH2NH (Methanimine)

2009091408

MP3/6-31G*

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -93.9776869     -94.3298806     0.3521937     0.0000000 94.3298806
cm-1   7856.9     8424.6     -567.7      
eV -2557.263 0.974 -2556.289 -2566.847 1.045 -2565.802 9.584 -0.070 9.513 0.000 2566.847
A scaling factor of 0.9386 was used for the vibrational zero-point energy (VZPE).