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Calculated Ionization Energy for for CH2NH (Methanimine)

2009091408

MP2/cc-pVQZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -94.0921516     -94.4702507     0.3780991     0.0000000 94.4702507
cm-1   7822.7     8381.5     -558.9      
eV -2560.378 0.970 -2559.408 -2570.666 1.039 -2569.627 10.289 -0.069 10.219 0.000 2570.666
A scaling factor of 0.9484 was used for the vibrational zero-point energy (VZPE).