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Calculated Ionization Energy for for CH2NH (Methanimine)

2009091408

B3LYP/LANL2DZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -94.2566528     -94.6087566     0.3521037     0.0000000 94.6087566
cm-1   7674.6     8410.5     -735.9      
eV -2564.854 0.952 -2563.902 -2574.435 1.043 -2573.392 9.581 -0.091 9.490 0.000 2574.435
A scaling factor of 0.9612 was used for the vibrational zero-point energy (VZPE).