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Calculated Ionization Energy for for CH2NH (Methanimine)

2009091408

CCSD(T)/cc-pVDZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -94.0222169     -94.3753556     0.3531387     0.0000000 94.3753556
cm-1   7829.3     8527.8     -698.5      
eV -2558.475 0.971 -2557.504 -2568.084 1.057 -2567.027 9.609 -0.087 9.523 0.000 2568.084
A scaling factor of 0.9788 was used for the vibrational zero-point energy (VZPE).