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XVII.C.1.

Calculated Ionization Energy for NH3 (Ammonia)

Experimental Ionization Energy is 10.07 ± 0.02 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
composite G4 10.117
CBS-Q 10.115

Ionization Energies in eV
Methods with standard basis sets
STO-3G 3-21G 3-21G* 6-31G 6-31G* 6-31G** 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) TZVP cc-pVDZ cc-pVTZ aug-cc-pVDZ aug-cc-pVTZ cc-pV(T+d)Z
hartree fock HF 6.632 8.000 8.000 8.302 8.411 8.401 8.544 8.439 8.447 8.441 8.507 8.383 8.508 8.571 8.571 8.508
density functional LSDA 8.484 9.919 9.919 10.358 10.553 10.579 10.848 10.686 10.724 10.648   10.575 10.845 10.925   10.845
BLYP 7.966 9.129 9.129 9.486 9.720 9.741 10.032 9.838 9.875 9.786   9.741 9.988     9.988
B3LYP 8.077 9.291 9.291 9.648 9.848 9.860 10.108 9.946 9.976 9.909 10.085 9.856 10.079 10.167 10.187 10.079
B3LYPultrafine         9.848                      
B3PW91 8.084 9.303 9.303 9.637 9.825 9.837 10.044 9.908 9.936 9.889   9.836 10.023     10.023
mPW1PW91 8.021 9.240 9.258 9.584 9.750 9.757 9.966 9.824 9.867 9.826   9.760 9.938     9.938
M06-2X         9.892                      
PBEPBE 8.025 9.235 9.235 9.577 9.805 9.822 10.081 9.901 9.938 9.878   9.832 10.046     10.046
PBE1PBE         9.740                      
HSEh1PBE         10.633                      
TPSSh             9.879                  
Moller Plesset perturbation MP2 6.927 8.646 8.646 9.067 9.484 9.600 9.830 9.550 9.743 9.850 9.834 9.623 10.056 10.033   10.056
MP2=FULL 6.927 8.648 8.648 9.069 9.488 9.605 9.835 9.556 9.749 9.856   9.628 10.059     10.059
MP3         9.372                      
MP3=FULL         9.374   9.697                  
MP4   8.620     9.415       9.694       10.908      
Configuration interaction CID   8.520 8.520 8.902 9.276     9.330                
CISD     8.519 8.897 9.277     9.334                
Quadratic configuration interaction QCISD   8.566 8.566 8.956 9.367 9.478 9.684 9.430 9.606 9.713            
QCISD(T)         9.390                      
Coupled Cluster CCD   8.567 8.567 8.960 9.365 9.478 9.677 9.424 9.603 9.714            
CCSD(T)         9.388                      
CCSD(T)=FULL         9.391                      

Ionization Energies in eV
Methods with effective core potentials (select basis sets)
CEP-31G CEP-31G* CEP-121G CEP-121G* LANL2DZ SDD
hartree fock HF 8.306 8.417 8.362 8.463 8.385 8.387
density functional B3LYP 9.623 9.789 9.709 9.874 9.768 9.765
Moller Plesset perturbation MP2 9.118 9.533 9.240 9.626 9.224 9.228
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.