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Calculated Ionization Energy for for CH2NH (Methanimine)

2009091408

mPW1PW91/daug-cc-pVTZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -94.2785596     -94.6400366     0.3614770     0.0000000 94.6400366
cm-1   7977.9     8801.6     -823.7      
eV -2565.450 0.989 -2564.461 -2575.286 1.091 -2574.195 9.836 -0.102 9.734 0.000 2575.286
A scaling factor of 1 was used for the vibrational zero-point energy (VZPE).