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Calculated Ionization Energy for for CH2NH (Methanimine)

2009091408

TPSSh/Def2TZVPP

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -94.3144120     -94.6725011     0.3580890     0.0000000 94.6725011
cm-1   7919.1     8721.0     -801.9      
eV -2566.426 0.982 -2565.444 -2576.170 1.081 -2575.089 9.744 -0.099 9.645 0.000 2576.170
A scaling factor of 1 was used for the vibrational zero-point energy (VZPE).