National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 17bSeptember 2015
NIST Standard Reference Database 101
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IIExperimental data
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XIII Vibrations
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XVEntropy data
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XVIIIon data
XVIIIBad calculations
XIXIndex of properties
XXH-bond dimers
XXIOddities

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XVII.C.1. (III.D.6.)

Calculated Ionization Energy for NNH (Dinitrogen monohydride)

Experimental Ionization Energy is 7.8 ± 0.05 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 G2 8.253
G3 8.312
G3B3 8.279
G4 8.267
CBS-Q 8.315

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
hartree fock HF 8.023 8.003 8.003 8.271 7.834 8.073 8.136 8.030 8.006 7.951 7.968 8.006 7.947 8.173 7.987
density functional LSDA 7.884 8.532 8.532 8.804 8.854 8.836 8.983 8.858 8.834 8.764   8.739 8.834 9.009  
SVWN                     8.865        
BLYP 7.620 8.070 8.070 8.340 8.376 8.354 8.533 8.373 8.349 8.285   8.253 8.359    
B1B95 7.663 8.108 8.108 8.324 8.332 8.417 8.426 8.298 8.277 8.234   8.227 8.260 8.450 8.323
B3LYP 7.854 8.287 8.287 8.554   8.547 8.690 8.546 8.524 8.467 8.560 8.452 8.518 8.713 8.590
B3LYPultrafine         8.568                   8.590
B3PW91 7.874 8.354 8.354 8.550 8.567 8.546 8.649 8.536 8.512 8.470   8.466 8.492    
mPW1PW91 7.874 8.353 8.353 8.543 8.554 8.532 8.638 8.519 8.494 8.457   8.455 8.477    
M06-2X     8.308                        
PBEPBE 7.643 8.182 8.182 8.386 8.426 8.404 8.553 8.414 8.391 8.346   8.321 8.401   7.828
PBE1PBE         8.502                    
TPSSh         8.500   8.582     8.400     8.438    
wB97X-D     8.235   8.461       8.390       8.336   8.389
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
Moller Plesset perturbation MP2 4.520 6.445 6.445 6.663 7.224 7.262 7.394 7.247 7.282 7.390 7.305 7.203   7.537 7.608
MP2=FULL 4.516 6.442 6.442 6.661 7.222 7.259 7.391 7.248 7.282 7.388   7.201 7.479    
MP3         -0.393                    
MP3=FULL         7.700   7.857                
MP4   6.764     7.469                    
B2PLYP                         8.202    
Configuration interaction CID   7.121 7.121 7.411 7.709     7.705              
CISD   7.294 7.294 7.605 7.801     7.784              
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
Quadratic configuration interaction QCISD   7.385 7.385 7.708 7.901 7.935 8.058 7.890 7.922 8.005   7.878 8.082    
QCISD(T)         7.842                    
Coupled Cluster CCD   6.987 6.987 7.274 7.633 7.671 7.788 7.644 7.677 7.773   7.614 7.864    
CCSD(T)         7.827                    
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

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 8.675 8.433 8.583 8.148 8.412 8.413
density functional B3LYP 8.910 8.871 8.859 8.729 8.681 8.674
Moller Plesset perturbation MP2 6.665 7.278 6.717 7.295 6.577 6.575
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.