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Calculated Ionization Energy for for CH2NH (Methanimine)

2009091408

B2PLYP=FULL/6-311G**

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -94.2096362     -94.5686034     0.3589671     0.0000000 94.5686034
cm-1   7986.1     8810.2     -824.1      
eV -2563.575 0.990 -2562.584 -2573.343 1.092 -2572.250 9.768 -0.102 9.666 0.000 2573.343
A scaling factor of 1 was used for the vibrational zero-point energy (VZPE).