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Calculated Ionization Energy for for CH2NH (Methanimine)

2009091408

CCD/daug-cc-pVDZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -94.0167349     -94.3830400     0.3663051     0.0000000 94.3830400
cm-1   8228.4     8808.3     -579.9      
eV -2558.325 1.020 -2557.305 -2568.293 1.092 -2567.201 9.968 -0.072 9.896 0.000 2568.293
A scaling factor of 1 was used for the vibrational zero-point energy (VZPE).