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Calculated Ionization Energy for for CH2NH (Methanimine)

2009091408

HSEh1PBE/cc-pVDZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -94.1696002     -94.5246958     0.3550956     0.0000000 94.5246958
cm-1   7652.5     8433.2     -780.7      
eV -2562.485 0.949 -2561.536 -2572.148 1.046 -2571.102 9.663 -0.097 9.566 0.000 2572.148
A scaling factor of 0.9619 was used for the vibrational zero-point energy (VZPE).