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Calculated Ionization Energy for for CH2NH (Methanimine)

2009091408

B3PW91/daug-cc-pVTZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -94.2677501     -94.6306930     0.3629429     0.0000000 94.6306930
cm-1   7915.4     8742.6     -827.2      
eV -2565.156 0.981 -2564.175 -2575.032 1.084 -2573.948 9.876 -0.103 9.774 0.000 2575.032
A scaling factor of 1 was used for the vibrational zero-point energy (VZPE).