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Calculated Ionization Energy for for CH2NH (Methanimine)

2009091408

MP3/cc-pVTZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -94.0860313     -94.4530352     0.3670039     0.0000000 94.4530352
cm-1   7832.4     8440.0     -607.6      
eV -2560.211 0.971 -2559.240 -2570.198 1.046 -2569.151 9.987 -0.075 9.911 0.000 2570.198
A scaling factor of 0.9447 was used for the vibrational zero-point energy (VZPE).