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Calculated Ionization Energy for for CH2NH (Methanimine)

2009091408

wB97X-D/cc-pVTZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -94.2696470     -94.6307129     0.3610659     0.0000000 94.6307129
cm-1   7651.9     8439.4     -787.5      
eV -2565.208 0.949 -2564.259 -2575.033 1.046 -2573.986 9.825 -0.098 9.727 0.000 2575.033
A scaling factor of 0.956 was used for the vibrational zero-point energy (VZPE).