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Calculated Ionization Energy for for CH2NH (Methanimine)

2009091408

mPW1PW91/6-31G*

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -94.2408303     -94.5971359     0.3563056     0.0000000 94.5971359
cm-1   7690.9     8427.7     -736.8      
eV -2564.423 0.954 -2563.470 -2574.119 1.045 -2573.074 9.696 -0.091 9.604 0.000 2574.119
A scaling factor of 0.9483 was used for the vibrational zero-point energy (VZPE).