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Calculated Ionization Energy for for CH2NH (Methanimine)

2009091408

HSEh1PBE/daug-cc-pVTZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -94.1982778     -94.5585347     0.3602569     0.0000000 94.5585347
cm-1   7957.4     8782.2     -824.7      
eV -2563.265 0.987 -2562.279 -2573.069 1.089 -2571.980 9.803 -0.102 9.701 0.000 2573.069
A scaling factor of 1 was used for the vibrational zero-point energy (VZPE).