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Calculated Ionization Energy for for CH2NH (Methanimine)

2009091408

B3LYPultrafine/Def2TZVPP

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -94.3096082     -94.6734249     0.3638167     0.0000000 94.6734249
cm-1   7899.6     8739.9     -840.3      
eV -2566.295 0.979 -2565.316 -2576.195 1.084 -2575.111 9.900 -0.104 9.796 0.000 2576.195
A scaling factor of 1 was used for the vibrational zero-point energy (VZPE).