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Calculated Ionization Energy for for CH2NH (Methanimine)

2009091408

CCSD(T)=FULL/cc-pVTZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -94.1394698     -94.5028910     0.3634212     0.0000000 94.5028910
cm-1   7699.5     8446.6     -747.1      
eV -2561.665 0.955 -2560.711 -2571.554 1.047 -2570.507 9.889 -0.093 9.797 0.000 2571.554
A scaling factor of 0.958 was used for the vibrational zero-point energy (VZPE).