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Calculated Ionization Energy for for CH2NH (Methanimine)

2009091408

B2PLYP=FULL/daug-cc-pVDZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -94.1843790     -94.5484782     0.3640992     0.0000000 94.5484782
cm-1   7971.7     8771.3     -799.7      
eV -2562.887 0.988 -2561.899 -2572.795 1.088 -2571.707 9.908 -0.099 9.808 0.000 2572.795
A scaling factor of 1 was used for the vibrational zero-point energy (VZPE).