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Calculated Ionization Energy for for CH2NH (Methanimine)

2009091408

B1B95/Def2TZVPP

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -94.2602895     -94.6197970     0.3595075     0.0000000 94.6197970
cm-1   7954.4     8814.3     -859.8      
eV -2564.953 0.986 -2563.967 -2574.736 1.093 -2573.643 9.783 -0.107 9.676 0.000 2574.736
A scaling factor of 1 was used for the vibrational zero-point energy (VZPE).