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Calculated Ionization Energy for for CH2NH (Methanimine)

2009091408

CCSD(T)=FULL/aug-cc-pVTZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -94.1488467     -94.5154785     0.3666318     0.0000000 94.5154785
cm-1   7688.2     8439.5     -751.4      
eV -2561.920 0.953 -2560.967 -2571.897 1.046 -2570.851 9.977 -0.093 9.883 0.000 2571.897
A scaling factor of 0.9637 was used for the vibrational zero-point energy (VZPE).