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Calculated Ionization Energy for for CH2NH (Methanimine)

2009091408

CCSD(T)/6-31G(2df,p)

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -94.0681728     -94.4247920     0.3566192     0.0000000 94.4247920
cm-1   8038.1     8806.9     -768.8      
eV -2559.725 0.997 -2558.729 -2569.429 1.092 -2568.337 9.704 -0.095 9.609 0.000 2569.429
A scaling factor of 1 was used for the vibrational zero-point energy (VZPE).