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Calculated Ionization Energy for for CH2NH (Methanimine)

2009091408

HF/daug-cc-pVDZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -93.7328562     -94.0480990     0.3152429     0.0000000 94.0480990
cm-1   7797.3     8548.0     -750.7      
eV -2550.601 0.967 -2549.634 -2559.179 1.060 -2558.119 8.578 -0.093 8.485 0.000 2559.179
A scaling factor of 0.912 was used for the vibrational zero-point energy (VZPE).