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Calculated Ionization Energy for for CH2NH (Methanimine)

2009091408

MP2/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 -94.0697563     -94.4476043     0.3778479     0.0000000 94.4476043
cm-1   8228.9     8802.2     -573.3      
eV -2559.768 1.020 -2558.748 -2570.050 1.091 -2568.959 10.282 -0.071 10.211 0.000 2570.050
A scaling factor of 1 was used for the vibrational zero-point energy (VZPE).