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Calculated Ionization Energy for for CH2NH (Methanimine)

2009091408

QCISD(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 -94.0227337     -94.3756027     0.3528690     0.0000000 94.3756027
cm-1   7612.2     8299.2     -687.0      
eV -2558.489 0.944 -2557.545 -2568.091 1.029 -2567.062 9.602 -0.085 9.517 0.000 2568.091
A scaling factor of 0.9531 was used for the vibrational zero-point energy (VZPE).