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Calculated Ionization Energy for for CH2NH (Methanimine)

2009091408

wB97X-D/Def2TZVPP

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -94.2727694     -94.6348757     0.3621063     0.0000000 94.6348757
cm-1   7648.0     8441.1     -793.1      
eV -2565.293 0.948 -2564.344 -2575.146 1.047 -2574.099 9.853 -0.098 9.755 0.000 2575.146
A scaling factor of 0.9552 was used for the vibrational zero-point energy (VZPE).