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Calculated Ionization Energy for for CH2NH (Methanimine)

2009091408

CISD/6-31G*

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -93.9699810     -94.3130062     0.3430252     0.0000000 94.3130062
cm-1   7735.0     8382.5     -647.5      
eV -2557.053 0.959 -2556.094 -2566.387 1.039 -2565.348 9.334 -0.080 9.254 0.000 2566.387
A scaling factor of 0.9258 was used for the vibrational zero-point energy (VZPE).