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Calculated Ionization Energy for for CH2NH (Methanimine)

2009091408

QCISD(T)=FULL/6-311+G(3df,2p)

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -94.1517475     -94.5166153     0.3648678     0.0000000 94.5166153
cm-1   7993.7     8772.0     -778.3      
eV -2561.999 0.991 -2561.008 -2571.928 1.088 -2570.840 9.929 -0.097 9.832 0.000 2571.928
A scaling factor of 1 was used for the vibrational zero-point energy (VZPE).