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Calculated Ionization Energy for for CH2NH (Methanimine)

2009091408

BLYP/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 -94.2471754     -94.5969188     0.3497433     0.0000000 94.5969188
cm-1   7622.1     8417.7     -795.7      
eV -2564.596 0.945 -2563.651 -2574.113 1.044 -2573.069 9.517 -0.099 9.418 0.000 2574.113
A scaling factor of 0.9945 was used for the vibrational zero-point energy (VZPE).