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XVII.C.1.

Calculated Ionization Energy for NH2CONH2 (Urea)

Experimental Ionization Energy is 9.7 eV
Please note! These calculated ionizataion energies have the vibrational zero-point energy (zpe) included, but the zpe has NOT been scaled. Click on an entry for more details, including the ionization energy with a scaled zpe.
Original data displayed. Press to display differences.
Differences displayed. Press to display original data.

Ionization Energies in eV
Methods with predefined basis sets
semi-empirical PM6  
composite G3B3 9.708
G4 9.643

Ionization Energies in eV
Methods with standard basis sets
3-21G 6-31G* 6-31+G** TZVP cc-pVTZ
hartree fock HF   7.901   9.644  
density functional SVWN 9.815   10.579    
B3LYP       9.457  
M06-2X   9.990      
PBE1PBE   9.217      
HSEh1PBE   10.807      
TPSSh   9.308 9.625   9.242
Moller Plesset perturbation MP2       10.318  
MP3     10.120    
MP3=FULL   10.031 10.372    
For descriptions of the methods (AM1, HF, MP2, ...) and basis sets (3-21G, 3-21G*, 6-31G, ...) see the glossary in section I.C. Predefined means the basis set used is determined by the method.