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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  
PM6  
composite G2 -0.030
G3 0.033
G3B3 0.034
G3MP2 0.011
G4 0.024
CBS-Q 0.072

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 Def2TZVPP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pV(T+d)Z daug-cc-pVDZ daug-cc-pVTZ
hartree fock HF -5.212 -0.954 -0.954 -0.179 -0.887 -0.887 -0.212 -0.845 -0.845 -1.039 -0.377 -0.451 -0.549 -1.086 -0.745 -0.576 -0.278 -0.369 -0.391 -0.745 -0.280 -0.374
ROHF   -0.971 -0.971 -0.274 -1.062 -1.062 -0.424 -1.028 -1.028   -0.600 -0.654 -0.762 -1.255 -0.944 -0.789 -0.494 -0.589 -0.612   -0.631  
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    
BLYP -5.455 -1.289 -1.289 -0.376 -0.858 -0.858 0.341 -0.645 -0.645 -0.956 0.230 -0.050 -0.115 -1.067 -0.422   0.323 0.284   -0.422 0.457 0.453
B1B95 -5.085 -0.877 -0.877 0.760 -0.657 -0.657 0.185 -0.617 -0.617 -0.770 0.057 -0.133 -0.200 -0.948 -0.357   0.241 0.084   -0.357 0.176  
B3LYP -5.042 -0.901 -0.901 -0.038 -0.577 -0.577 0.452 -0.410 -0.410 -0.688 0.329 0.119 0.049 -0.783 -0.223 0.012 0.416 0.361 0.352 -0.223 0.452 0.404
B3LYPultrafine   -0.901     -0.577 -0.577 0.452 -0.410   -0.688 0.329 0.119 0.049 -0.783 -0.223   0.416 0.361     0.452 0.404
B3PW91 -5.001 -0.761 -0.761 0.024 -0.527 -0.527 0.377 -0.385 -0.385 -0.639 0.257 0.070 0.004 -0.721 -0.231   0.339 0.283   -0.231 0.378 0.333
mPW1PW91 -4.977 -0.742 -0.742 0.029 -0.538 -0.538 0.356 -0.409 -0.409 -0.652 0.231 0.040 -0.027 -0.730 -0.259   0.317 0.253   -0.259 0.345 0.286
M06-2X -5.070 -0.757 -0.757 -0.010 -0.633 -0.633 0.212 -0.459 -0.459 -0.751 0.135 0.019 -0.063 -0.841 -0.257   0.155 0.203     0.162 0.204
PBEPBE -5.403 -1.107 -1.107 -0.269 -0.771 -0.771 0.335 -0.589 -0.589 -0.864 0.231 -0.045 -0.104 -0.964 -0.384   0.323 0.289   -0.384 0.479 0.483
PBEPBEultrafine   -1.107     -0.771 -0.771 0.335 -0.589   -0.864 0.231 -0.045 -0.104 -0.964 -0.384   0.323 0.289     0.479 0.483
PBE1PBE -5.078 -0.806 -0.806 -0.026 -0.599 -0.599 0.312 -0.471 -0.471 -0.708 0.192 -0.001 -0.068 -0.788 -0.308   0.278 0.223     0.309 0.260
HSEh1PBE -5.080 -0.822 -0.822 -0.030 -0.598 -0.598 0.320 -0.468 -0.468 -0.711 0.197 0.011 -0.056 -0.793 -0.304   0.283 0.224     0.314 0.264
TPSSh -5.202 -0.852 -0.852 -0.082 -0.620 -0.620 0.307 -0.473 -0.473 -0.740 0.187 -0.012 -0.082 -0.819 -0.317 -0.112 0.271 0.219 0.215   0.334 0.302
wB97X-D -5.019 -0.802 -0.802 -0.006 -0.555 -0.555 0.340 -0.439 -0.439 -0.672 0.199 0.008 -0.059 0.138 -0.310 -0.103 0.286 0.192 0.175   0.300 0.204
B97D3 -5.152 -0.915 -0.914 -0.145 -0.657 -0.657 0.355 -0.493 -0.493 -0.761 0.244 0.009 -0.054 -0.857 -0.319 -0.092 0.322 0.272 0.266   0.459  
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 Def2TZVPP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pV(T+d)Z daug-cc-pVDZ daug-cc-pVTZ
Moller Plesset perturbation MP2 -5.831 -1.358 -1.358 -0.356 -0.968 -0.968 -0.033 -1.000 -1.000 -0.999 -0.072 -0.462 -0.356 -1.268 -0.618 -0.323 0.020 0.005 0.003 -0.618 0.025 0.008
MP2=FULL -5.834 -1.360 -1.360 -0.359 -0.975 -0.975 -0.042 -1.006 -1.006 -1.015 -0.087 -0.464 -0.364 -1.273 -0.652 -1.489 0.012 -0.048 -0.011   0.016 -0.047
ROMP2 -7.106 -1.988 -1.988 -0.961 -1.182 -1.182 -0.237 -1.153 -1.153 -1.126 -0.162 -0.621 -0.460 7.636 -0.725   -0.150          
MP3         -0.870   -1.064       -0.032 -0.407 -0.288 -1.169 -0.526           0.043 0.031
MP3=FULL   -1.238 -1.238 -0.257 -0.877 -0.877 -0.019 -0.909 -0.909 -0.889 -0.043 -0.407 -0.294 -1.174 -0.556   0.033 -0.018     0.036 -0.019
MP4   -1.337     -0.977       -1.003   -0.016 -0.453 -0.325 -1.276 -0.590   0.080       0.089 0.075
MP4=FULL   -1.338     -0.984       -1.008   -0.033   -0.332 -1.282 -0.627   0.073 0.012     0.081 0.015
B2PLYP -5.656 -1.269 -1.269 -0.373 -0.847 -0.847 0.148 -0.735 -0.735 -0.907 0.087 -0.201 -0.202 -1.067 -0.473   0.156 0.128     0.166 0.137
B2PLYP=FULL -5.657 -1.270 -1.270 -0.373 -0.848 -0.848 0.147 -0.736 -0.736 -0.910 0.084 -0.201 -0.203 -1.068 -0.479   0.154 0.118     0.165 0.126
B2PLYP=FULLultrafine -5.028 -0.865 -0.865 -0.059 -0.700 -0.700 0.167 -0.593 -0.593 -0.831 0.022 -0.121 -0.205 -0.902 -0.444   0.115 0.040     0.121 0.043
Configuration interaction CID   -1.238 -1.238 -0.275 -0.908     -0.929     -0.143   -0.374 -1.189 -0.599           -0.059 -0.091
CISD   -1.382 -1.382 -0.441 -0.931     -0.945     -0.140   -0.377 -1.209 -0.605           -0.055 -0.086
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 Def2TZVPP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pV(T+d)Z daug-cc-pVDZ daug-cc-pVTZ
Quadratic configuration interaction QCISD   -1.665 -1.665 -0.680 -1.031 -1.031 -0.083 -1.014 -1.014 -0.973 -0.047 -0.487 -0.343 -1.299 -0.598   0.009 0.020   -0.598   0.033
QCISD(T)         -1.109     -1.088     -0.055 -0.535 -0.379 -1.378 -0.648   -0.011 0.021     -0.007 0.025
QCISD(T)=FULL         -1.113   -0.130       -0.066   -0.382 -1.381 -0.672 -0.327 -0.016 -0.019 0.020   -0.013 -0.015
QCISD(TQ)         -1.127   -0.156       -0.080   -0.397 -1.393 -0.662 -0.337 -0.048 -0.010 0.000      
QCISD(TQ)=FULL         -1.131   -0.161       -0.088   -0.399 -1.396 -0.683 -0.339 -0.053 -0.045        
Coupled Cluster CCD   -1.286 -1.286 -0.284 -0.903 -0.903 -0.025 -0.927 -0.927 -0.909 -0.053 -0.420 -0.310 -1.198 -0.551   0.022 0.009     0.747 0.907
CCSD         -1.018 -1.018 -0.088 -0.999 -0.999 -0.959 -0.047 -0.477 -0.332 -1.284 -0.584 -0.287 -0.004 0.016 0.020   0.698 0.846
CCSD=FULL         -1.022         -0.968 -0.056 -0.475 -0.335 -1.287 -0.608 -0.291 -0.009 -0.024 0.013   0.702 0.872
CCSD(T)         -1.088 -1.088 -0.112 -1.064 -1.064 -1.005 -0.039 -0.513 -0.358 -1.355 -0.624 -0.300 0.000 0.037 0.044 -0.624 0.012 0.044
CCSD(T)=FULL         -1.092           -0.051 -0.512 -0.361 -1.359 -0.650 -0.307 -0.005 -0.006 0.034 -0.650 0.007 0.000
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 Def2TZVPP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pV(T+d)Z daug-cc-pVDZ daug-cc-pVTZ

Electron Affinities in eV
Methods with effective core potentials (select basis sets)
daug-cc-pVDZ daug-cc-pVTZ daug-cc-pVQZ Sadlej_pVTZ CEP-31G CEP-31G* CEP-121G CEP-121G* LANL2DZ SDD
hartree fock HF -0.280 -0.374     0.251 -0.428 0.285 -0.423 0.128 0.131
ROHF -0.631                  
density functional BLYP 0.457 0.453                
B1B95 0.176                  
B3LYP 0.452 0.404     0.577 -0.031 0.618 0.018 0.414 0.406
B3LYPultrafine 0.452 0.404                
B3PW91 0.378 0.333                
mPW1PW91 0.345 0.286                
M06-2X 0.162 0.204                
PBEPBE 0.479 0.483                
PBEPBEultrafine 0.479 0.483                
PBE1PBE 0.309 0.260                
HSEh1PBE 0.314 0.264                
TPSSh 0.334 0.302                
wB97X-D 0.300 0.204     0.468 -0.141 0.522 -0.086 0.349 0.343
B97D3 0.459                  
Moller Plesset perturbation MP2 0.025 0.008     0.467 -0.381 0.467 -0.368 0.241 0.241
MP2=FULL 0.016 -0.047                
MP3 0.043 0.031                
MP3=FULL 0.036 -0.019                
MP4 0.089 0.075                
MP4=FULL 0.081 0.015                
B2PLYP 0.166 0.137                
B2PLYP=FULL 0.165 0.126                
B2PLYP=FULLultrafine 0.121 0.043                
Configuration interaction CID -0.059 -0.091                
CISD -0.055 -0.086                
Quadratic configuration interaction QCISD   0.033                
QCISD(T) -0.007 0.025                
QCISD(T)=FULL -0.013 -0.015                
Coupled Cluster CCD 0.747 0.907                
CCSD 0.698 0.846                
CCSD=FULL 0.702 0.872                
CCSD(T) 0.012 0.044                
CCSD(T)=FULL 0.007 0.000                
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.