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Calculated Ionization Energy for for CH2NH (Methanimine)

2009091408

QCISD(T)=FULL/Def2TZVPP

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -94.1499728     -94.5146902     0.3647173     0.0000000 94.5146902
cm-1   7977.4     8757.1     -779.8      
eV -2561.951 0.989 -2560.962 -2571.876 1.086 -2570.790 9.924 -0.097 9.828 0.000 2571.876
A scaling factor of 1 was used for the vibrational zero-point energy (VZPE).