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Calculated Ionization Energy for for CH2NH (Methanimine)

2009091408

PBEPBEultrafine/6-31G*

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -94.1475948     -94.5027592     0.3551644     0.0000000 94.5027592
cm-1   7636.1     8396.6     -760.5      
eV -2561.886 0.947 -2560.940 -2571.551 1.041 -2570.510 9.665 -0.094 9.570 0.000 2571.551
A scaling factor of 0.9835 was used for the vibrational zero-point energy (VZPE).