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Calculated Ionization Energy for for CH2NH (Methanimine)

2009091408

CCSD(T)/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 -94.0355584     -94.3987673     0.3632089     0.0000000 94.3987673
cm-1   7968.8     8671.4     -702.6      
eV -2558.838 0.988 -2557.850 -2568.721 1.075 -2567.646 9.883 -0.087 9.796 0.000 2568.721
A scaling factor of 1 was used for the vibrational zero-point energy (VZPE).