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XVII.C.1.

Calculated Ionization Energy for NH (Imidogen)

Experimental Ionization Energy is 13.1 ± 0.2 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 G4 13.452
CBS-Q 13.438

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 cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pV(T+d)Z
hartree fock HF 11.623 12.758 12.758 12.911 12.846 12.831 12.870 12.821 12.805 12.816 12.831 12.734 12.812 12.829 12.849 12.840 12.839 12.812
ROHF         12.769                          
density functional LSDA 12.617 13.980 13.980 14.254 14.233 14.233 14.366 14.267 14.259 14.219   14.112 14.303   14.349     14.303
SVWN   13.980     14.233   14.366                      
BLYP 11.946 13.126 13.126 13.400 13.375 13.374 13.530 13.395 13.386 13.359   13.255 13.445         13.445
B1B95 12.179 13.278 13.278 13.497 13.461 13.465 13.565 13.461 13.453 13.456   13.358 13.479   13.540     13.479
B3LYP 12.194 13.354 13.354 13.599 13.570 13.566 13.685 13.576 13.566 13.551 13.643 13.453 13.611 13.647 13.669 13.670 13.671 13.611
B3LYPultrafine         13.570                          
B3PW91 12.359 13.525 13.525 13.719 13.692 13.687 13.777 13.690 13.679 13.678   13.585 13.713         13.713
mPW1PW91 12.358 13.493 13.511 13.697 13.653 13.646 13.737 13.646 13.651 13.654   13.547 13.671         13.671
M06-2X         13.453                          
PBEPBE 12.191 13.385 13.385 13.628 13.605 13.601 13.734 13.611 13.601 13.593   13.495 13.656         13.656
PBE1PBE         13.635                          
HSEh1PBE         13.422                          
TPSSh             13.655                      
Moller Plesset perturbation MP2 11.385 12.862 12.862 13.130 13.299 13.328 13.405 13.293 13.330 13.451 13.360 13.229 13.502 13.572 13.469 13.574 13.601 13.502
MP2=FULL   12.860     13.302 13.332 13.409 13.299 13.336     13.232 13.517 13.591 13.472     13.517
MP3         13.222                          
MP3=FULL         13.226   13.334                      
MP4   12.707     13.168               13.196          
B2PLYP         13.384               13.472          
Configuration interaction CID         13.100     13.091                    
CISD         13.100                          
Quadratic configuration interaction QCISD   12.653     13.106 13.132 13.213 13.101 13.130     13.032 13.313         13.313
QCISD(T)         13.099             13.028 13.334         13.334
Coupled Cluster CCD   12.649     13.105 13.133 13.208 13.097       13.032 13.306         13.306
CCSD         13.105                          
CCSD(T)         13.099             13.027 13.333         13.333

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 12.951 12.852 12.895 12.802 12.908 12.903
density functional B3LYP 13.573 13.506 13.525 13.476 13.636 13.618
Moller Plesset perturbation MP2 13.127 13.272 13.115 13.258 13.143 13.141
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.