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Calculated Ionization Energy for for CH2NH (Methanimine)

2009091408

MP2/aug-cc-pVDZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -93.9891108     -94.3628782     0.3737674     0.0000000 94.3628782
cm-1   7901.6     8416.7     -515.2      
eV -2557.574 0.980 -2556.594 -2567.745 1.044 -2566.701 10.171 -0.064 10.107 0.000 2567.745
A scaling factor of 0.959 was used for the vibrational zero-point energy (VZPE).