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Calculated Ionization Energy for for CH2NH (Methanimine)

2009091408

B3LYP/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   7604.1     8413.0     -808.9      
eV -2566.295 0.943 -2565.352 -2576.195 1.043 -2575.152 9.900 -0.100 9.800 0.000 2576.195
A scaling factor of 0.9626 was used for the vibrational zero-point energy (VZPE).