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Calculated Ionization Energy for for CH2NH (Methanimine)

2009091408

HSEh1PBE/6-31G(2df,p)

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -94.1722763     -94.5263012     0.3540249     0.0000000 94.5263012
cm-1   7661.6     8438.2     -776.7      
eV -2562.558 0.950 -2561.608 -2572.191 1.046 -2571.145 9.634 -0.096 9.537 0.000 2572.191
A scaling factor of 0.9577 was used for the vibrational zero-point energy (VZPE).