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Calculated Ionization Energy for for CH2NH (Methanimine)

2009091408

M06-2X/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 -94.2291980     -94.5969633     0.3677652     0.0000000 94.5969633
cm-1   7994.3     8830.3     -836.0      
eV -2564.107 0.991 -2563.116 -2574.114 1.095 -2573.019 10.007 -0.104 9.904 0.000 2574.114
A scaling factor of 1 was used for the vibrational zero-point energy (VZPE).