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Calculated Ionization Energy for for CH2NH (Methanimine)

2009091408

HSEh1PBE/STO-3G

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -92.9999316     -93.3083797     0.3084481     0.0000000 93.3083797
cm-1   7319.1     8246.4     -927.2      
eV -2530.657 0.907 -2529.749 -2539.050 1.022 -2538.028 8.393 -0.115 8.278 0.000 2539.050
A scaling factor of 0.8831 was used for the vibrational zero-point energy (VZPE).