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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 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  
composite G2 -1.630
G3 -1.573
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) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pV(T+d)Z
hartree fock HF -7.758 -3.109 -3.109 -2.453 -3.127 -3.127 -2.066 -2.856 -2.856 -3.168 -2.445 -3.018 -2.650 -2.493 -2.008 -1.871 -1.692 -2.650
density functional LSDA -6.947 -2.397 -2.397 -1.744 -2.156 -2.156 -0.583 -1.710 -1.710 -2.149   -1.994 -1.433   -0.534     -1.433
SVWN   -2.397     -3.477   -0.583       -1.151              
BLYP -7.399 -3.009 -3.009 -2.347 -2.758 -2.758 -1.112 -2.326 -2.326 -2.754   -2.602 -2.024         -2.024
B1B95 -7.298 -2.923 -2.923 -2.324 -2.734 -2.801 -1.437 -2.453 -2.453 -2.811   -2.662 -2.139 -1.940 -1.316 -1.248 -1.148 -2.139
B3LYP -7.123 -2.732 -2.732 -2.082 -2.548 -2.548 -1.100 -2.158 -2.158 -2.557 -1.614 -2.404 -1.890 -1.676 -1.058 -1.007 -0.921 -1.890
B3LYPultrafine         -2.548                     -1.008    
B3PW91 -7.084 -2.602 -2.602 -2.008 -2.478 -2.478 -1.139 -2.114 -2.114 -2.489   -2.339 -1.878         -1.878
mPW1PW91 -7.086 -2.578 -2.601 -2.011 -2.472 -2.472 -1.160 -2.121 -2.143 -2.509   -2.336 -1.888         -1.888
M06-2X     -2.736   -2.736                          
PBEPBE -7.344 -2.820 -2.820 -2.210 -2.626 -2.626 -1.059 -2.222 -2.222 -2.623   -2.470 -1.940 -1.713     -0.819 -1.940
PBE1PBE         -2.542                          
HSEh1PBE   -2.663     -2.543   -1.193           -1.938          
TPSSh         -2.516   -1.189     -2.531     -1.917          
wB97X-D     -2.690   -2.574       -2.224       -2.004     -1.263    
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 -9.226 -3.793 -3.793 -3.051 -3.258 -3.258 -1.869 -2.907 -2.907 -3.081 -2.385 -3.104 -2.421 -2.140 -1.686 -1.574 -1.467 -2.421
MP2=FULL -9.229 -3.795 -3.795 -3.053 -3.262 -3.262 -1.872 -2.907 -2.907 -3.098   -3.107 -2.439 -2.146 -1.689   -1.477 -2.439
MP3         -3.106                          
MP3=FULL         -3.111   -1.810                      
MP4   -3.807     -3.273       -2.908       -2.382          
B2PLYP         -2.852               -2.144          
Configuration interaction CID   -3.508 -3.508 -2.758 -3.138     -2.812                    
CISD   -3.512 -3.512 -2.766 -3.144     -2.817                    
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   -3.562 -3.562 -2.804 -3.144 -3.144 -1.792 -2.796 -2.796 -2.943   -2.986 -2.310         -2.310
QCISD(T)         -3.186             -3.022 -2.314   -1.579 -1.471    
Coupled Cluster CCD   -3.561 -3.561 -2.796 -3.140 -3.140 -1.829 -2.797 -2.797 -2.951   -2.988 -2.320   -1.653 -1.547    
CCSD         -3.136                          
CCSD(T)         -3.184             -3.021 -2.314 -2.028 -1.581 -1.472 -1.400 -2.314
CCSD(T)=FULL         -3.189                 -2.036     -1.405  
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 -1.777 -2.464 -1.788 -2.494 -1.915 -1.911
density functional B3LYP -1.214 -1.734 -1.218 -1.736 -1.399 -1.407
Moller Plesset perturbation MP2 -2.235 -2.501 -2.219 -2.478 -2.400 -2.399
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.