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Calculated Ionization Energy for for CH2NH (Methanimine)

2009091408

HSEh1PBE/aug-cc-pVTZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -94.1981371     -94.5584085     0.3602715     0.0000000 94.5584085
cm-1   7653.1     8446.0     -792.8      
eV -2563.262 0.949 -2562.313 -2573.065 1.047 -2572.018 9.803 -0.098 9.705 0.000 2573.065
A scaling factor of 0.9618 was used for the vibrational zero-point energy (VZPE).