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Calculated Ionization Energy for for CH2NH (Methanimine)

2009091408

CISD/cc-pVDZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -93.9912803     -94.3383551     0.3470748     0.0000000 94.3383551
cm-1   7634.5     8286.2     -651.7      
eV -2557.633 0.947 -2556.686 -2567.077 1.027 -2566.050 9.444 -0.081 9.364 0.000 2567.077
A scaling factor of 0.9218 was used for the vibrational zero-point energy (VZPE).