National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 17bSeptember 2015
NIST Standard Reference Database 101
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XIXIndex of properties
XXH-bond dimers
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III.D.6.a. (XVII.D.)

Calculated Electron Affininty for HNO (Nitrosyl hydride)

Experimental Electron Affinity is 0.338 ± 0.015 eV
Please note! These calculated electron affinity 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

Electron Affinities in eV
Methods with predefined basis sets
semi-empirical PM3  
PM6  
composite G4 0.367
CBS-Q 0.368

Electron Affinities 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
hartree fock HF -4.653 -0.744 -0.744 -0.103 -0.756 -0.756 -0.075 -0.692 -0.687 -0.867 -0.288 -0.924 -0.555 -0.378 -0.102 -0.156 -0.171
density functional SVWN   -0.351     0.032   1.085       0.798            
BLYP -4.771 -0.919 -0.919 -0.105 -0.545 -0.540 0.593 -0.307 -0.302 -0.618   -0.676 -0.071        
B1B95 -4.608 -0.712 -0.712 0.018 -0.397 -0.490 0.412 -0.343 -0.333 -0.579   -0.645 -0.048   0.523 0.492  
B3LYP -4.453 -0.593 -0.593 0.188 -0.298 -0.292 0.702 -0.109 -0.100 -0.380 0.419 -0.447 0.103 0.338 0.716 0.687 0.681
B3LYPultrafine         -0.298                     0.687  
B3PW91 -4.451 -0.494 -0.494 0.230 -0.265 -0.259 0.618 -0.107 -0.098 -0.347   -0.413 0.079        
mPW1PW91 -4.436 -0.453 -0.480 0.231 -0.253 -0.246 0.623 -0.103 -0.118 -0.359   -0.397 0.078        
M06-2X     -0.382   -0.381                        
PBEPBE -4.780 -0.773 -0.773 -0.011 -0.468 -0.463 0.578 -0.265 -0.258 -0.538   -0.592 -0.044        
PBE1PBE         -0.331                        
HSEh1PBE   -0.550     -0.329   0.569           0.014        
TPSSh         -0.327   0.567     -0.418     0.015        
wB97X-D     -0.572   -0.328       -0.176       -0.020     -0.643  
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
Moller Plesset perturbation MP2 -6.582 -1.716 -1.716 -0.736 -0.952 -0.920 0.039 -0.898 -0.847 -0.857 -0.305 -1.130 -0.409   0.185 0.245  
MP2=FULL   -1.717     -0.956 -0.924 0.035 -0.900 -0.848 -0.864   -1.133 -0.427        
MP3         -0.812                        
MP3=FULL         -0.816   0.083                    
MP4         -0.983               -0.427        
B2PLYP         -0.576               -0.134        
Configuration interaction CID         -0.826     -0.786                  
CISD         -0.836                        
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
Quadratic configuration interaction QCISD   -1.451     -0.865 -0.836 0.124 -0.813 -0.764 -0.761   -1.050 -0.335        
QCISD(T)         -0.942                        
Coupled Cluster CCD         -0.855     -0.808       -1.039          
CCSD(T)         -0.943             -1.127 -0.384        
CCSD(T)=FULL         -0.947                        
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

Electron Affinities in eV
Methods with effective core potentials (select basis sets)
CEP-31G CEP-31G* CEP-121G CEP-121G* LANL2DZ SDD
hartree fock HF 0.354 -0.332 0.374 -0.320 0.227 0.229
density functional B3LYP 0.713 0.183 0.778 0.274 0.558 0.551
Moller Plesset perturbation MP2 -0.250 -0.501 -0.191 -0.418 -0.348 -0.348
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.