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Calculated Ionization Energy for for CH2NH (Methanimine)

2009091408

TPSSh/aug-cc-pVTZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -94.3121190     -94.6710092     0.3588901     0.0000000 94.6710092
cm-1   7633.6     8407.6     -774.0      
eV -2566.363 0.946 -2565.417 -2576.129 1.042 -2575.087 9.766 -0.096 9.670 0.000 2576.129
A scaling factor of 0.9652 was used for the vibrational zero-point energy (VZPE).