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Calculated Ionization Energy for for CH2NH (Methanimine)

2009091408

wB97X-D/daug-cc-pVTZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -94.2704568     -94.6330835     0.3626267     0.0000000 94.6330835
cm-1   7996.7     8823.1     -826.4      
eV -2565.230 0.991 -2564.238 -2575.097 1.094 -2574.003 9.868 -0.102 9.765 0.000 2575.097
A scaling factor of 1 was used for the vibrational zero-point energy (VZPE).