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Calculated Ionization Energy for for CH2NH (Methanimine)

2009091408

QCISD/cc-pVDZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -94.0143084     -94.3651186     0.3508102     0.0000000 94.3651186
cm-1   7729.2     8437.8     -708.6      
eV -2558.259 0.958 -2557.301 -2567.805 1.046 -2566.759 9.546 -0.088 9.458 0.000 2567.805
A scaling factor of 0.9594 was used for the vibrational zero-point energy (VZPE).