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Calculated Ionization Energy for for CH2NH (Methanimine)

2009091408

M06-2X/STO-3G

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -93.0791611     -93.3924356     0.3132745     0.0000000 93.3924356
cm-1   8364.9     9435.3     -1070.3      
eV -2532.813 1.037 -2531.776 -2541.337 1.170 -2540.168 8.525 -0.133 8.392 0.000 2541.337
A scaling factor of 1 was used for the vibrational zero-point energy (VZPE).