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Calculated Ionization Energy for for CH2NH (Methanimine)

2009091408

CCSD(T)/aug-cc-pVTZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -94.1134286     -94.4805338     0.3671052     0.0000000 94.4805338
cm-1   7728.6     8465.5     -736.9      
eV -2560.957 0.958 -2559.998 -2570.946 1.050 -2569.896 9.989 -0.091 9.898 0.000 2570.946
A scaling factor of 0.9699 was used for the vibrational zero-point energy (VZPE).