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Calculated Ionization Energy for for CH2NH (Methanimine)

2009091408

MP4=FULL/cc-pVDZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -94.0192557     -94.3787638     0.3595081     0.0000000 94.3787638
cm-1   7910.4     8426.3     -515.8      
eV -2558.394 0.981 -2557.413 -2568.177 1.045 -2567.132 9.783 -0.064 9.719 0.000 2568.177
A scaling factor of 0.9651 was used for the vibrational zero-point energy (VZPE).