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Calculated Ionization Energy for for CH2NH (Methanimine)

2009091408

CCD/TZVP

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -94.0402241     -94.4009862     0.3607622     0.0000000 94.4009862
cm-1   7864.1     8466.8     -602.7      
eV -2558.965 0.975 -2557.990 -2568.781 1.050 -2567.732 9.817 -0.075 9.742 0.000 2568.781
A scaling factor of 0.948 was used for the vibrational zero-point energy (VZPE).