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Calculated Ionization Energy for for CH2NH (Methanimine)

2009091408

PBE1PBE/cc-pVDZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -94.1615044     -94.5169930     0.3554886     0.0000000 94.5169930
cm-1   7651.1     8434.8     -783.7      
eV -2562.265 0.949 -2561.316 -2571.938 1.046 -2570.892 9.673 -0.097 9.576 0.000 2571.938
A scaling factor of 0.9615 was used for the vibrational zero-point energy (VZPE).