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Calculated Ionization Energy for for CH2NH (Methanimine)

2009091408

B2PLYP=FULL/6-31G(2df,p)

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -94.1959179     -94.5518500     0.3559321     0.0000000 94.5518500
cm-1   8015.5     8833.0     -817.5      
eV -2563.201 0.994 -2562.207 -2572.887 1.095 -2571.792 9.685 -0.101 9.584 0.000 2572.887
A scaling factor of 1 was used for the vibrational zero-point energy (VZPE).