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Calculated Ionization Energy for for CH2NH (Methanimine)

2009091408

BLYP/6-31G*

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -94.2371386     -94.5887361     0.3515975     0.0000000 94.5887361
cm-1   7652.3     8426.3     -774.0      
eV -2564.323 0.949 -2563.374 -2573.890 1.045 -2572.846 9.567 -0.096 9.471 0.000 2573.890
A scaling factor of 0.9919 was used for the vibrational zero-point energy (VZPE).