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Calculated Ionization Energy for for CH2NH (Methanimine)

2009091408

B97D3/Def2TZVPP

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -94.2526363     -94.6124839     0.3598476     0.0000000 94.6124839
cm-1   7650.7     8425.7     -775.0      
eV -2564.745 0.949 -2563.796 -2574.537 1.045 -2573.492 9.792 -0.096 9.696 0.000 2574.537
A scaling factor of 0.9863 was used for the vibrational zero-point energy (VZPE).