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Calculated Ionization Energy for for CH2NH (Methanimine)

2009091408

HSEh1PBE/6-311G**

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -94.1878819     -94.5454322     0.3575503     0.0000000 94.5454322
cm-1   7658.1     8455.2     -797.1      
eV -2562.983 0.949 -2562.033 -2572.712 1.048 -2571.664 9.729 -0.099 9.631 0.000 2572.712
A scaling factor of 0.9604 was used for the vibrational zero-point energy (VZPE).