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Calculated Ionization Energy for for CH2NH (Methanimine)

2009091408

MP4/TZVP

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -94.0528190     -94.4175465     0.3647275     0.0000000 94.4175465
cm-1   7903.9     8459.9     -555.9      
eV -2559.307 0.980 -2558.327 -2569.232 1.049 -2568.183 9.925 -0.069 9.856 0.000 2569.232
A scaling factor of 0.9629 was used for the vibrational zero-point energy (VZPE).