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Calculated Ionization Energy for for CH2NH (Methanimine)

2009091408

HSEh1PBE/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 -94.1743762     -94.5353879     0.3610118     0.0000000 94.5353879
cm-1   7963.7     8782.4     -818.8      
eV -2562.615 0.987 -2561.628 -2572.439 1.089 -2571.350 9.824 -0.102 9.722 0.000 2572.439
A scaling factor of 1 was used for the vibrational zero-point energy (VZPE).