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Calculated Ionization Energy for for CH2NH (Methanimine)

2009091408

B2PLYP=FULL/6-311+G(3df,2p)

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -94.2324970     -94.5967563     0.3642593     0.0000000 94.5967563
cm-1   7981.3     8801.4     -820.2      
eV -2564.197 0.990 -2563.207 -2574.109 1.091 -2573.017 9.912 -0.102 9.810 0.000 2574.109
A scaling factor of 1 was used for the vibrational zero-point energy (VZPE).