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Calculated Ionization Energy for for CH2NH (Methanimine)

2009091408

HSEh1PBE/6-31G

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -94.1365590     -94.4830787     0.3465197     0.0000000 94.4830787
cm-1   7812.1     8474.7     -662.5      
eV -2561.586 0.969 -2560.617 -2571.015 1.051 -2569.965 9.429 -0.082 9.347 0.000 2571.015
A scaling factor of 0.9566 was used for the vibrational zero-point energy (VZPE).