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Calculated Ionization Energy for for CH2NH (Methanimine)

2009091408

MP4/cc-pVDZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -94.0147542     -94.3743031     0.3595489     0.0000000 94.3743031
cm-1   7916.6     8429.3     -512.7      
eV -2558.272 0.982 -2557.290 -2568.055 1.045 -2567.010 9.784 -0.064 9.720 0.000 2568.055
A scaling factor of 0.9669 was used for the vibrational zero-point energy (VZPE).