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Calculated Ionization Energy for for CH2NH (Methanimine)

2009091408

B2PLYP=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 -94.2347358     -94.5994487     0.3647128     0.0000000 94.5994487
cm-1   7970.4     8790.9     -820.5      
eV -2564.258 0.988 -2563.269 -2574.182 1.090 -2573.092 9.924 -0.102 9.823 0.000 2574.182
A scaling factor of 1 was used for the vibrational zero-point energy (VZPE).