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Calculated Ionization Energy for for CH2NH (Methanimine)

2009091408

B3PW91/daug-cc-pVDZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -94.2433418     -94.6070783     0.3637365     0.0000000 94.6070783
cm-1   7924.9     8740.6     -815.7      
eV -2564.492 0.983 -2563.509 -2574.390 1.084 -2573.306 9.898 -0.101 9.797 0.000 2574.390
A scaling factor of 1 was used for the vibrational zero-point energy (VZPE).