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Calculated Ionization Energy for for CH2NH (Methanimine)

2009091408

CCSD/6-311G**

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -94.0422919     -94.3963696     0.3540777     0.0000000 94.3963696
cm-1   8073.0     8855.8     -782.8      
eV -2559.021 1.001 -2558.020 -2568.656 1.098 -2567.558 9.635 -0.097 9.538 0.000 2568.656
A scaling factor of 1 was used for the vibrational zero-point energy (VZPE).