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Calculated Ionization Energy for for CH2NH (Methanimine)

2009091408

B3LYP/3-21G*

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -93.7523762     -94.0979340     0.3455578     0.0000000 94.0979340
cm-1   7623.5     8364.5     -741.1      
eV -2551.132 0.945 -2550.187 -2560.535 1.037 -2559.498 9.403 -0.092 9.311 0.000 2560.535
A scaling factor of 0.962 was used for the vibrational zero-point energy (VZPE).