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Calculated Ionization Energy for for CH2NH (Methanimine)

2009091408

wB97X-D/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 -94.2702960     -94.6329258     0.3626298     0.0000000 94.6329258
cm-1   7649.7     8439.2     -789.5      
eV -2565.225 0.948 -2564.277 -2575.093 1.046 -2574.047 9.868 -0.098 9.770 0.000 2575.093
A scaling factor of 0.9566 was used for the vibrational zero-point energy (VZPE).