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Calculated Ionization Energy for for CH2NH (Methanimine)

2009091408

HSEh1PBE/TZVP

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -94.1951511     -94.5542358     0.3590847     0.0000000 94.5542358
cm-1   7659.3     8460.9     -801.6      
eV -2563.180 0.950 -2562.231 -2572.952 1.049 -2571.903 9.771 -0.099 9.672 0.000 2572.952
A scaling factor of 0.9601 was used for the vibrational zero-point energy (VZPE).