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Calculated Ionization Energy for for CH2NH (Methanimine)

2009091408

wB97X-D/TZVP

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -94.2674223     -94.6289718     0.3615494     0.0000000 94.6289718
cm-1   7653.6     8452.3     -798.7      
eV -2565.147 0.949 -2564.198 -2574.985 1.048 -2573.937 9.838 -0.099 9.739 0.000 2574.985
A scaling factor of 0.955 was used for the vibrational zero-point energy (VZPE).