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Calculated Ionization Energy for for CH2NH (Methanimine)

2009091408

MP3=FULL/TZVP

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -94.0728849     -94.4338876     0.3610027     0.0000000 94.4338876
cm-1   7776.7     8393.7     -616.9      
eV -2559.853 0.964 -2558.889 -2569.677 1.041 -2568.636 9.823 -0.076 9.747 0.000 2569.677
A scaling factor of 0.9337 was used for the vibrational zero-point energy (VZPE).