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Calculated Ionization Energy for for CH2NH (Methanimine)

2009091408

M06-2X/3-21G

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -93.6941159     -94.0443372     0.3502213     0.0000000 94.0443372
cm-1   7699.1     8448.7     -749.6      
eV -2549.547 0.955 -2548.592 -2559.077 1.048 -2558.029 9.530 -0.093 9.437 0.000 2559.077
A scaling factor of 0.9587 was used for the vibrational zero-point energy (VZPE).