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Calculated Ionization Energy for for CH2NH (Methanimine)

2009091408

HF/6-31G*

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -93.7174793     -94.0284624     0.3109831     -93.6893189 0.3391435
cm-1   7818.0     8534.6     -716.6      
eV -2550.182 0.969 -2549.213 -2558.645 1.058 -2557.586 8.462 -0.089 8.373 -2549.416 9.229
A scaling factor of 0.8985 was used for the vibrational zero-point energy (VZPE).