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Calculated Ionization Energy for for CH2NH (Methanimine)

2009091408

TPSSh/aug-cc-pVQZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -94.3184751     -94.6774737     0.3589986     0.0000000 94.6774737
cm-1   7911.5     8713.3     -801.8      
eV -2566.536 0.981 -2565.555 -2576.305 1.080 -2575.225 9.769 -0.099 9.669 0.000 2576.305
A scaling factor of 1 was used for the vibrational zero-point energy (VZPE).