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Calculated Ionization Energy for for CH2NH (Methanimine)

2009091408

PBEPBE/cc-pVTZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -94.1840804     -94.5429282     0.3588478     0.0000000 94.5429282
cm-1   7606.3     8412.8     -806.5      
eV -2562.879 0.943 -2561.936 -2572.644 1.043 -2571.601 9.765 -0.100 9.665 0.000 2572.644
A scaling factor of 0.9931 was used for the vibrational zero-point energy (VZPE).