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Calculated Ionization Energy for for CH2NH (Methanimine)

2009091408

HSEh1PBE/6-31G**

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -94.1679911     -94.5229801     0.3549890     0.0000000 94.5229801
cm-1   7683.0     8441.1     -758.1      
eV -2562.441 0.953 -2561.489 -2572.101 1.047 -2571.055 9.660 -0.094 9.566 0.000 2572.101
A scaling factor of 0.9543 was used for the vibrational zero-point energy (VZPE).