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Calculated Ionization Energy for for CH2NH (Methanimine)

2009091408

MP4/3-21G

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -93.3867107     -93.7202952     0.3335844     0.0000000 93.7202952
cm-1   7947.7     8353.0     -405.3      
eV -2541.182 0.985 -2540.196 -2550.259 1.036 -2549.223 9.077 -0.050 9.027 0.000 2550.259
A scaling factor of 0.9698 was used for the vibrational zero-point energy (VZPE).