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Calculated Ionization Energy for for CH2NH (Methanimine)

2009091408

CCSD(T)=FULL/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 -94.0408053     -94.4039589     0.3631536     0.0000000 94.4039589
cm-1   7951.2     8683.5     -732.4      
eV -2558.980 0.986 -2557.995 -2568.862 1.077 -2567.786 9.882 -0.091 9.791 0.000 2568.862
A scaling factor of 1 was used for the vibrational zero-point energy (VZPE).