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Calculated Ionization Energy for for CH2NH (Methanimine)

2009091408

HSEh1PBE/cc-pVTZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -94.1975585     -94.5561133     0.3585548     0.0000000 94.5561133
cm-1   7654.8     8444.1     -789.3      
eV -2563.246 0.949 -2562.297 -2573.003 1.047 -2571.956 9.757 -0.098 9.659 0.000 2573.003
A scaling factor of 0.9611 was used for the vibrational zero-point energy (VZPE).