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Calculated Ionization Energy for for CH2NH (Methanimine)

2009091408

QCISD(T)=FULL/cc-pVDZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -94.0271955     -94.3800412     0.3528456     0.0000000 94.3800412
cm-1   7668.4     8363.3     -695.0      
eV -2558.610 0.951 -2557.659 -2568.212 1.037 -2567.175 9.601 -0.086 9.515 0.000 2568.212
A scaling factor of 0.959 was used for the vibrational zero-point energy (VZPE).