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Calculated Ionization Energy for for CH2NH (Methanimine)

2009091408

MP2=FULL/Def2TZVPP

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -94.1032680     -94.4785923     0.3753243     0.0000000 94.4785923
cm-1   8256.2     8845.4     -589.2      
eV -2560.680 1.024 -2559.657 -2570.893 1.097 -2569.797 10.213 -0.073 10.140 0.000 2570.893
A scaling factor of 1 was used for the vibrational zero-point energy (VZPE).