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

Calculated Electron Affininty for NO (Nitric oxide)

Experimental Electron Affinity is 0.026 ± 0.005 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 AM1  
PM3  
composite G2 -0.030
G3 0.033
G4 0.024
CBS-Q 0.074

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 cc-pV(T+d)Z
hartree fock HF -5.140 -0.954 -0.954   -0.887 -0.887 -0.212 -0.845 -0.845 -1.039 -0.451 -1.086 -0.745   -0.278 -0.369   -0.745
density functional LSDA -6.698 -2.169 -2.169 -1.192 -1.642 -1.642 -0.292 -1.388 -1.388 -1.721   -1.858 -1.139   -0.279     -1.139
SVWN   -0.646     -0.214   0.888       0.536              
BLYP -5.455 -1.289 -1.289   -0.858 -0.858 0.341 -0.645 -0.645 -0.956   -1.067 -0.422         -0.422
B1B95 -5.141 -0.982 -0.982 0.759 -0.657 -0.750 0.184 -0.618 -0.618 -0.860   -0.949 -0.357   0.241     -0.357
B3LYP -5.042 -0.901 -0.901 -0.038 -0.577 -0.577 0.452 -0.410 -0.410 -0.688 0.119 -0.783 -0.223   0.416 0.361   -0.223
B3LYPultrafine         -0.577                     0.361    
B3PW91 -5.001 -0.761 -0.761 0.024 -0.527   0.377 -0.385 -0.385 -0.639   -0.721 -0.231         -0.231
mPW1PW91 -4.977 -0.716 -0.742 0.029 -0.515 -0.515 0.379 -0.387 -0.409 -0.652   -0.730 -0.259         -0.259
M06-2X     -0.633   -0.633                          
PBEPBE -5.403 -1.107 -1.107 -0.269 -0.771 -0.771 0.335 -0.589 -0.589 -0.864   -0.964 -0.384         -0.384
PBE1PBE         -0.599                          
HSEh1PBE   -0.822     -0.598   0.320           -0.304          
TPSSh         -0.620   0.307     -0.740     -0.317          
wB97X-D     -0.802   -0.555       -0.439       -0.310     0.192    
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
Moller Plesset perturbation MP2 -7.079 -1.358 -1.358 -0.356 -0.968 -0.968 -0.033 -1.001 -1.001 -0.999 -0.463 -1.268 -0.618 -1.471 0.020 0.005 -0.979 -0.618
MP2=FULL -5.834 -1.360 -1.360 -0.359 -0.975 -0.975 -0.042 -1.006 -1.006 -1.015   -1.273 -0.652 -1.486 0.012 -0.049    
MP3         -0.870                          
MP3=FULL         -0.877   -0.019                      
MP4   -1.337     -0.977       -1.003       -0.590          
B2PLYP         -0.847               -0.473          
Configuration interaction CID   -1.238 -1.238 -0.275 -0.908     -0.929                    
CISD     -1.382 -0.441 -0.931     -0.945                    
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
Quadratic configuration interaction QCISD   -1.665 -1.665 -0.680 -1.031 -1.031 -0.083 -1.014 -1.014 -0.973   -1.299 -0.598         -0.598
QCISD(T)         -1.109             -1.378 -0.648          
Coupled Cluster CCD   -1.286 -1.286 -0.284 -0.903 -0.903 -0.025 -0.927 -0.927 -0.909   -1.198 -0.551          
CCSD(T)         -1.088             -1.355 -0.624   0.000 0.037   -0.624
CCSD(T)=FULL         -1.092               -0.650   -0.004 -0.006   -0.650
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

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 0.251 -0.428 0.285 -0.423 0.128 0.131
density functional B3LYP 0.577 -0.031 0.618 0.018 0.414 0.406
Moller Plesset perturbation MP2 0.467 -0.381 0.467 -0.368 0.241 0.241
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.