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Calculated Ionization Energy for for CH2NH (Methanimine)

2009091408

CCSD(T)=FULL/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 -94.1507817     -94.5174154     0.3666337     0.0000000 94.5174154
cm-1   7984.4     8759.2     -774.8      
eV -2561.973 0.990 -2560.983 -2571.950 1.086 -2570.864 9.977 -0.096 9.881 0.000 2571.950
A scaling factor of 1 was used for the vibrational zero-point energy (VZPE).