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Calculated Ionization Energy for for CH2NH (Methanimine)

2009091408

B2PLYP=FULL/cc-pVTZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -94.2310793     -94.5932808     0.3622015     0.0000000 94.5932808
cm-1   7637.0     8422.1     -785.0      
eV -2564.158 0.947 -2563.211 -2574.014 1.044 -2572.970 9.856 -0.097 9.759 0.000 2574.014
A scaling factor of 0.9558 was used for the vibrational zero-point energy (VZPE).