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Calculated Ionization Energy for for CH2NH (Methanimine)

2009091408

CCSD=FULL/6-31G(2df,p)

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -94.0717100     -94.4257488     0.3540388     0.0000000 94.4257488
cm-1   7656.5     8407.1     -750.6      
eV -2559.821 0.949 -2558.872 -2569.455 1.042 -2568.413 9.634 -0.093 9.541 0.000 2569.455
A scaling factor of 0.9416 was used for the vibrational zero-point energy (VZPE).