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Calculated Ionization Energy for for CH2NH (Methanimine)

2009091408

PBEPBE/TZVP

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -94.1821745     -94.5417966     0.3596221     0.0000000 94.5417966
cm-1   7587.3     8403.7     -816.4      
eV -2562.827 0.941 -2561.887 -2572.613 1.042 -2571.571 9.786 -0.101 9.685 0.000 2572.613
A scaling factor of 0.9888 was used for the vibrational zero-point energy (VZPE).