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Computational Chemistry Comparison and Benchmark DataBase
Release 19April 2018
NIST Standard Reference Database 101
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III.D.6.a. (XVII.D.)

Calculated Electron Affininty for CO (Carbon monoxide)

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.
Electron Affinities in eV
Methods with predefined basis sets
semi-empirical AM1  
PM3  
PM6  
composite G2 -1.630
G3 -1.574
G3B3 -1.568
G3MP2 -1.630
G4 -1.407
CBS-Q -1.593

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 cc-pCVDZ cc-pCVTZ daug-cc-pVDZ daug-cc-pVTZ
hartree fock HF -7.758 -3.109 -3.109 -2.453 -3.127 -3.127 -2.066 -2.856 -2.856 -3.168 -2.130 -2.445 -2.479 -3.018 -2.650 -2.493 -2.008 -1.871 -1.692 -2.650 -3.011 -2.658   -0.631
ROHF                                         -3.131 -2.793    
density functional LSDA -6.947 -2.397 -2.397 -1.744 -2.156 -2.156 -0.583 -1.710 -1.710 -2.149 -0.659 -1.151   -1.994 -1.433   -0.534 -0.482   -1.433     0.111 0.167
BLYP -7.399 -3.009 -3.009 -2.347 -2.758 -2.758 -1.112 -2.326 -2.326 -2.754 -1.190 -1.720   -2.602 -2.024   -1.062 -0.993   -2.024 -2.602 -2.034 -0.301 -0.230
B1B95 -7.298 -2.923 -2.923 -2.324 -2.734 -2.801 -1.437 -2.453 -2.453 -2.811 -1.438 -1.883   -2.662 -2.139 -1.940 -1.316 -1.248 -1.148 -2.139 -2.592 -2.147 -0.368  
B3LYP -7.123 -2.732 -2.732 -2.082 -2.548 -2.548 -1.100 -2.158 -2.158 -2.557 -1.179 -1.614 -1.649 -2.404 -1.890 -1.676 -1.058 -1.007 -0.921 -1.890 -2.403 -1.899 -0.348 -0.276
B3LYPultrafine   -2.732     -2.548 -2.548 -1.100 -2.158     -1.179 -1.614   -2.404 -1.890   -1.059 -1.008     -2.403 -1.899 -0.348 -0.276
B3PW91 -7.084 -2.602 -2.602 -2.008 -2.478 -2.478 -1.139 -2.114 -2.114 -2.489 -1.207 -1.636   -2.339 -1.878   -1.089 -1.027   -1.878 -2.336 -1.890 -0.344 -0.269
mPW1PW91 -7.086 -2.578 -2.601 -2.011 -2.472 -2.472 -1.160 -2.121 -2.143 -2.509 -1.251 -1.669   -2.336 -1.888   -1.135 -1.079   -1.888 -2.354 -1.921 -0.322 -0.311
M06-2X -7.348 -2.789 -2.789 -2.197 -2.736 -2.736 -1.429 -2.340 -2.340 -2.744 -1.481 -1.833   -2.604 -2.062   -1.397 -1.314     -2.600 -2.067 -0.609 -0.487
PBEPBE -7.344 -2.820 -2.820 -2.210 -2.626 -2.626 -1.059 -2.222 -2.222 -2.623 -1.124 -1.662 -1.687 -2.470 -1.940 -1.713 -1.000 -0.920 -0.819 -1.940 -2.466 -1.952 -0.236 -0.165
PBEPBEultrafine   -2.820     -2.626 -2.626 -1.058 -2.222     -1.124 -1.662   -2.470 -1.940   -1.000 -0.920     -2.467 -1.952 -0.236 -0.165
PBE1PBE -7.182 -2.655 -2.655 -2.057 -2.542 -2.542 -1.204 -2.189 -2.189 -2.555 -1.271 -1.698   -2.401 -1.944   -1.155 -1.093     -2.397 -1.956 -0.329 -0.322
HSEh1PBE -7.181 -2.663 -2.663 -2.060 -2.543 -2.543 -1.193 -2.184 -2.184 -2.555 -1.261 -1.687   -2.404 -1.938   -1.144 -1.079     -2.400 -1.949 -0.371 -0.290
TPSSh -7.207 -2.646 -2.646 -2.066 -2.516 -2.516 -1.189 -2.153 -2.153 -2.531 -1.258 -1.677   -2.384 -1.917 -1.732 -1.142 -1.075 -0.978   -2.378 -1.929 -0.393  
wB97X-D -7.179 -2.690 -2.690 -2.093 -2.574 -2.574 -1.304 -2.224 -2.224 -2.588 -1.386 -1.744   -1.304 -2.004 -1.810 -1.275 -1.263 -1.189   -2.438 -2.014 -0.410 -0.370
B97D3 -7.235 -2.775 -2.775 -2.206 -2.637 -2.637 -1.229 -2.247 -2.247 -2.636 -1.298 -1.725   -2.495 -1.994 -1.788 -1.175 -1.085 -0.958   -2.489 -2.006 -0.253 -0.170
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 cc-pCVDZ cc-pCVTZ daug-cc-pVDZ daug-cc-pVTZ
Moller Plesset perturbation MP2 -9.226 -3.793 -3.793 -3.051 -3.258 -3.258 -1.869 -2.907 -2.907 -3.081 -1.737 -2.385 -2.185 -3.104 -2.421 -2.140 -1.686 -1.574 -1.467 -2.421 -3.099 -2.425   -0.619
MP2=FULL -9.229 -3.795 -3.795 -3.053 -3.262 -3.262 -1.872 -2.907 -2.907 -3.098 -1.741 -2.386   -3.107 -2.439 -2.146 -1.688 -1.575 -1.477 -2.439 -3.101 -2.426 -0.729 -0.620
ROMP2                                         -3.058 -2.376    
MP3         -3.106   -3.293       -1.690 -2.283   -2.957 -2.292           -2.949 -2.299 -0.724 -0.615
MP3=FULL   -3.488 -3.488 -2.724 -3.111 -3.111 -1.810 -2.769 -2.769 -2.938 -1.696 -2.284   -2.959 -2.312   -1.629 -1.522     -2.951 -2.299   -0.615
MP4   -3.807     -3.273       -2.908   -1.691 -2.388   -3.099 -2.382   -1.637 -1.529     -3.093 -2.385   -0.613
MP4=FULL   -3.808     -3.277       -2.907   -1.694     -3.101 -2.401   -1.639 -1.537     -3.095 -2.386   -0.613
B2PLYP -7.829 -3.130 -3.130 -2.451 -2.852 -2.852 -1.449 -2.483 -2.483 -2.801 -1.457 -1.948   -2.705 -2.144   -1.358 -1.289     -2.702 -2.151 -0.467 -0.501
B2PLYP=FULL -7.830 -3.130 -3.130 -2.452 -2.854 -2.854 -1.450 -2.484 -2.484 -2.806 -1.459 -1.949   -2.706 -2.150   -1.359 -1.294     -2.703 -2.151 -0.467 -0.501
B2PLYP=FULLultrafine -7.345 -2.887 -2.887 -2.230 -2.784 -2.784 -1.526 -2.448 -2.448 -2.810 -1.608 -1.959   -2.655 -2.209   -1.489 -1.445     -2.653 -2.217 -0.482 -0.514
Configuration interaction CID   -3.508 -3.508 -2.758 -3.138     -2.812     -1.819                   -2.989 -2.393   -0.621
CISD   -3.512 -3.512 -2.766 -3.144     -2.817     -1.816                   -2.992 -2.394   -0.621
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 cc-pCVDZ cc-pCVTZ daug-cc-pVDZ daug-cc-pVTZ
Quadratic configuration interaction QCISD   -3.562 -3.562 -2.804 -3.144 -3.144 -1.792 -2.796 -2.796 -2.943 -1.682 -2.296   -2.986 -2.310   -1.604 -1.514   -2.310 -2.978 -2.316   -0.611
QCISD(T)         -3.186     -2.830     -1.647 -2.307   -3.022 -2.314   -1.579 -1.471     -3.015 -2.319    
QCISD(T)=FULL         -3.190   -1.787       -1.652     -3.024 -2.335 -2.036 -1.581 -1.491 -1.411   -3.017 -2.320   -0.610
QCISD(TQ)         -3.169   -1.785       -1.650     -3.009 -2.304 -2.022 -1.585 -1.477           -0.609
QCISD(TQ)=FULL         -3.174   -1.787       -1.655     -3.011 -2.326 -2.030 -1.588 -1.497 -1.408          
Coupled Cluster CCD   -3.561 -3.561 -2.796 -3.140 -3.140 -1.829 -2.797 -2.797 -2.951 -1.714 -2.306   -2.988 -2.320   -1.653 -1.547     -2.981 -2.327   -0.616
CCSD         -3.136         -2.938 -1.685 -2.292   -2.980 -2.306 -2.046 -1.612 -1.516 -1.435   -2.973 -2.312   -0.612
CCSD=FULL         -3.140         -2.956 -1.690 -2.293   -2.982 -2.327 -2.053 -1.615 -1.536 -1.439   -2.974 -2.313   -0.612
CCSD(T)         -3.184 -3.184 -1.786 -2.829 -2.829 -2.961 -1.649 -2.307   -3.021 -2.314 -2.028 -1.581 -1.472 -1.400 -2.314 -3.014 -2.319    
CCSD(T)=FULL         -3.189           -1.654 -2.308   -3.023 -2.335 -2.036 -1.584 -1.493 -1.405   -3.016 -2.320   -0.609
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 cc-pCVDZ cc-pCVTZ 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   -0.631     -1.777 -2.464 -1.788 -2.494 -1.915 -1.911
density functional LSDA 0.111 0.167                
BLYP -0.301 -0.230                
B1B95 -0.368                  
B3LYP -0.348 -0.276     -1.214 -1.734 -1.218 -1.736 -1.399 -1.407
B3LYPultrafine -0.348 -0.276                
B3PW91 -0.344 -0.269                
mPW1PW91 -0.322 -0.311                
M06-2X -0.609 -0.487                
PBEPBE -0.236 -0.165                
PBEPBEultrafine -0.236 -0.165                
PBE1PBE -0.329 -0.322                
HSEh1PBE -0.371 -0.290                
TPSSh -0.393                  
wB97X-D -0.410 -0.370     -1.352 -1.874 -1.349 -1.870 -1.503 -1.509
B97D3 -0.253 -0.170                
Moller Plesset perturbation MP2   -0.619     -2.235 -2.501 -2.219 -2.478 -2.400 -2.399
MP2=FULL -0.729 -0.620                
MP3 -0.724 -0.615                
MP3=FULL   -0.615                
MP4   -0.613                
MP4=FULL   -0.613                
B2PLYP -0.467 -0.501                
B2PLYP=FULL -0.467 -0.501                
B2PLYP=FULLultrafine -0.482 -0.514                
Configuration interaction CID   -0.621                
CISD   -0.621                
Quadratic configuration interaction QCISD   -0.611                
QCISD(T)=FULL   -0.610                
QCISD(TQ)   -0.609                
Coupled Cluster CCD   -0.616                
CCSD   -0.612                
CCSD=FULL   -0.612                
CCSD(T)=FULL   -0.609                
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.