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Calculated Ionization Energy for for CH2NH (Methanimine)

2009091408

MP4=FULL/daug-cc-pVDZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -94.0333030     -94.4034498     0.3701468     0.0000000 94.4034498
cm-1   8139.6     8681.5     -541.9      
eV -2558.776 1.009 -2557.767 -2568.849 1.076 -2567.772 10.072 -0.067 10.005 0.000 2568.849
A scaling factor of 1 was used for the vibrational zero-point energy (VZPE).