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Calculated Ionization Energy for for CH2NH (Methanimine)

2009091408

CCSD(T)/6-311G*

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -94.0314598     -94.3831341     0.3516743     0.0000000 94.3831341
cm-1   7714.7     8425.9     -711.3      
eV -2558.726 0.957 -2557.770 -2568.296 1.045 -2567.251 9.570 -0.088 9.481 0.000 2568.296
A scaling factor of 0.9626 was used for the vibrational zero-point energy (VZPE).