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Calculated Ionization Energy for for CH2NH (Methanimine)

2009091408

B3LYP/CEP-121G

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -16.9447947     -17.2967239     0.3519292     0.0000000 17.2967239
cm-1   7693.5     8426.0     -732.5      
eV -461.091 0.954 -460.137 -470.668 1.045 -469.623 9.576 -0.091 9.486 0.000 470.668
A scaling factor of 0.9745 was used for the vibrational zero-point energy (VZPE).