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Calculated Ionization Energy for for CH2NH (Methanimine)

2009091408

CCD/aug-cc-pVDZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -94.0156207     -94.3818124     0.3661916     0.0000000 94.3818124
cm-1   7937.0     8499.8     -562.8      
eV -2558.295 0.984 -2557.311 -2568.260 1.054 -2567.206 9.965 -0.070 9.895 0.000 2568.260
A scaling factor of 0.9645 was used for the vibrational zero-point energy (VZPE).