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Calculated Ionization Energy for for CH2NH (Methanimine)

2009091408

PBEPBE/Def2TZVPP

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -94.1871760     -94.5471304     0.3599544     0.0000000 94.5471304
cm-1   7574.4     8380.4     -806.0      
eV -2562.963 0.939 -2562.024 -2572.758 1.039 -2571.719 9.795 -0.100 9.695 0.000 2572.758
A scaling factor of 0.9879 was used for the vibrational zero-point energy (VZPE).