National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 22May 2022
NIST Standard Reference Database 101
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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  
composite G2 0.306
G3 0.357
G3B3 0.336
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) 6-311+G(3df,2p) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ daug-cc-pVTZ
hartree fock HF -4.654 -0.744 -0.744 -0.103 -0.757 -0.756 -0.075 -0.692 -0.687 -0.867   -0.287 -0.924 -0.555 -0.378 -0.102 -0.155 -0.171 -0.159
ROHF   -0.880 -0.880 -0.269 -0.969 -0.967 -0.224 -0.905 -0.899       -1.130 -0.798   -0.931 -0.775    
density functional BLYP -4.771 -0.919 -0.919 -0.105 -0.545 -0.539 0.594 -0.307 -0.301 -0.618     -0.676 -0.071          
B1B95 -4.550 -0.604 -0.604 0.139 -0.397 -0.322 0.516 -0.240 -0.230 -0.483     -0.553 -0.048   0.523 0.493    
B3LYP -4.453 -0.593 -0.593 0.188 -0.298 -0.292 0.703 -0.109 -0.100 -0.380   0.419 -0.447 0.104 0.338 0.717 0.687 0.681  
B3LYPultrafine         -0.298                       0.687    
B3PW91 -4.451 -0.494 -0.494 0.230 -0.265 -0.258 0.618 -0.107 -0.098 -0.347     -0.413 0.080          
mPW1PW91 -4.436 -0.480 -0.480 0.231 -0.276 -0.270 0.600 -0.127 -0.118 -0.359     -0.422 0.055          
M06-2X     -0.515   -0.380           0.407                
PBEPBE -4.780 -0.773 -0.773 -0.011 -0.468 -0.463 0.578 -0.265 -0.258 -0.538     -0.592 -0.043          
PBE1PBE         -0.331                            
HSEh1PBE   -0.550     -0.329   0.569             0.014          
TPSSh         -0.327   0.567     -0.417       0.016          
wB97X-D     -0.572   -0.328   0.561   -0.176     0.272 0.475 -0.020     -0.643    
B97D3   -0.664     -0.425   0.552   -0.234   0.494 0.256   -0.046     0.554   0.859
STO-3G 3-21G 3-21G* 6-31G 6-31G* 6-31G** 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) 6-311+G(3df,2p) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ daug-cc-pVTZ
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 -0.090 0.185 0.245 0.262  
MP2=FULL -6.584 -1.717 -1.717 -0.737 -0.956 -0.924 0.035 -0.900 -0.848 -0.864     -1.133 -0.426 -0.092     0.259  
ROMP2 -8.515 -7.900 -7.900 -7.182 -10.277 -10.432 -9.908 -10.858 -11.022 -12.230     -10.647 -12.648   -11.069      
MP3         -0.812                            
MP3=FULL         -0.816   0.083                        
MP4         -0.983                 -0.427          
B2PLYP         -0.576                 -0.133          
B2PLYP=FULLultrafine         -0.577               -0.737 -0.140     0.479    
Configuration interaction CID   -1.332 -1.332 -0.445 -0.826     -0.786                      
CISD   -1.349 -1.349 -0.455 -0.836     -0.793                      
STO-3G 3-21G 3-21G* 6-31G 6-31G* 6-31G** 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) 6-311+G(3df,2p) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ daug-cc-pVTZ
Quadratic configuration interaction QCISD   -1.451 -1.451 -0.496 -0.865 -0.836 0.124 -0.813 -0.765 -0.761     -1.050 -0.335          
QCISD(T)         -0.942               -1.125 -0.383   0.248 0.307    
Coupled Cluster CCD   -1.448 -1.448 -0.511 -0.855 -0.822 0.065 -0.808 -0.756 -0.754     -1.039 -0.341   0.189 0.235    
CCSD(T)         -0.943               -1.127 -0.384 -0.050 0.237 0.297    
CCSD(T)=FULL         -0.947                   -0.055        
STO-3G 3-21G 3-21G* 6-31G 6-31G* 6-31G** 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) 6-311+G(3df,2p) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ daug-cc-pVTZ
Electron Affinities in eV
Methods with effective core potentials (select basis sets)
CEP-31G CEP-31G* CEP-121G CEP-121G* LANL2DZ SDD cc-pVTZ-PP aug-cc-pVTZ-PP Def2TZVPP
hartree fock HF 0.354 -0.332 0.374 -0.320 0.227 0.229     -0.362
density functional B3LYP 0.713 0.183 0.779 0.274 0.558 0.551     0.364
PBEPBE                 0.223
Moller Plesset perturbation MP2 -0.250 -0.501 -0.191 -0.418 -0.348 -0.348     -0.145
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.