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Calculated Ionization Energy for for CH2NH (Methanimine)

2009091408

MP3/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 -94.0909514     -94.4610736     0.3701222     0.0000000 94.4610736
cm-1   8268.4     8904.2     -635.8      
eV -2560.345 1.025 -2559.320 -2570.417 1.104 -2569.313 10.072 -0.079 9.993 0.000 2570.417
A scaling factor of 1 was used for the vibrational zero-point energy (VZPE).