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Calculated Ionization Energy for for CH2NH (Methanimine)

2009091408

B3PW91/Def2TZVPP

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -94.2700523     -94.6322281     0.3621758     0.0000000 94.6322281
cm-1   7929.5     8754.7     -825.2      
eV -2565.219 0.983 -2564.235 -2575.074 1.085 -2573.988 9.855 -0.102 9.753 0.000 2575.074
A scaling factor of 1 was used for the vibrational zero-point energy (VZPE).