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Calculated Ionization Energy for for CH2NH (Methanimine)

2009091408

CISD/6-311G*

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -94.0001966     -94.3462070     0.3460104     0.0000000 94.3462070
cm-1   7683.7     8363.6     -679.9      
eV -2557.875 0.953 -2556.923 -2567.291 1.037 -2566.254 9.415 -0.084 9.331 0.000 2567.291
A scaling factor of 0.9253 was used for the vibrational zero-point energy (VZPE).