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Calculated Ionization Energy for for CH2NH (Methanimine)

2009091408

CCSD(T)=FULL/Def2TZVPP

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -94.1493465     -94.5143526     0.3650061     0.0000000 94.5143526
cm-1   7997.5     8762.6     -765.1      
eV -2561.934 0.992 -2560.942 -2571.866 1.086 -2570.780 9.932 -0.095 9.837 0.000 2571.866
A scaling factor of 1 was used for the vibrational zero-point energy (VZPE).