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Calculated Ionization Energy for for CH2NH (Methanimine)

2009091408

QCISD(T)/Def2TZVPP

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -94.1112341     -94.4759828     0.3647488     0.0000000 94.4759828
cm-1   7979.3     8750.3     -771.0      
eV -2560.897 0.989 -2559.908 -2570.822 1.085 -2569.737 9.925 -0.096 9.830 0.000 2570.822
A scaling factor of 1 was used for the vibrational zero-point energy (VZPE).