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Calculated Ionization Energy for for CH2NH (Methanimine)

2009091408

QCISD(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 -94.1514106     -94.5177570     0.3663464     0.0000000 94.5177570
cm-1   7970.7     8779.0     -808.3      
eV -2561.990 0.988 -2561.002 -2571.959 1.088 -2570.871 9.969 -0.100 9.869 0.000 2571.959
A scaling factor of 1 was used for the vibrational zero-point energy (VZPE).