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Calculated Ionization Energy for for CH2NH (Methanimine)

2009091408

B3PW91/3-21G*

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -93.7138658     -94.0605521     0.3466863     0.0000000 94.0605521
cm-1   7636.8     8363.1     -726.3      
eV -2550.084 0.947 -2549.137 -2559.518 1.037 -2558.481 9.434 -0.090 9.344 0.000 2559.518
A scaling factor of 0.9594 was used for the vibrational zero-point energy (VZPE).