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Calculated Ionization Energy for for CH2NH (Methanimine)

2009091408

MP3=FULL/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 -94.0624000     -94.4225835     0.3601836     0.0000000 94.4225835
cm-1   8333.6     9001.6     -668.0      
eV -2559.568 1.033 -2558.535 -2569.369 1.116 -2568.253 9.801 -0.083 9.718 0.000 2569.369
A scaling factor of 1 was used for the vibrational zero-point energy (VZPE).