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Calculated Ionization Energy for for CH2NH (Methanimine)

2009091408

B3LYP/STO-3G

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -93.0896152     -93.4014519     0.3118367     0.0000000 93.4014519
cm-1   7274.6     8197.6     -923.0      
eV -2533.097 0.902 -2532.195 -2541.583 1.016 -2540.566 8.486 -0.114 8.371 0.000 2541.583
A scaling factor of 0.8924 was used for the vibrational zero-point energy (VZPE).