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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 H2CO (Formaldehyde)

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 G4 -0.714
CBS-Q -0.753

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 aug-cc-pVDZ aug-cc-pVTZ
hartree fock HF -6.001 -2.263 -2.263 -1.720 -2.157 -2.150 -1.434 -1.988 -1.977 -2.212 -1.636 -2.104 -1.798 -1.387  
density functional SVWN                     -0.341        
BLYP -5.864 -2.154 -2.154 -1.568 -1.792 -1.778   -1.402 -1.388 -1.798   -1.621 -1.145    
B1B95 -5.781 -2.060 -2.060 -1.531 -1.739 -1.788   -1.533 -1.516 -1.822   -1.688 -1.239 -0.621 -0.528
B3LYP -5.613 -1.897 -1.897 -1.320 -1.591 -1.577   -1.265 -1.249 -1.609 -0.827 -1.454 -1.021 -0.394 -0.328
B3LYPultrafine         -1.591                    
B3PW91 -5.611 -1.785 -1.785 -1.252 -1.523 -1.508   -1.245 -1.228 -1.542   -1.412 -1.019    
mPW1PW91 -5.615 -1.762 -1.787 -1.258 -1.516 -1.501   -1.248 -1.254 -1.561   -1.408 -1.024    
M06-2X     -1.671                        
PBEPBE -5.868 -1.974 -1.974 -1.427 -1.654 -1.639   -1.310 -1.293 -1.659   -1.498 -1.057    
PBE1PBE         -1.577                    
TPSSh         -1.583   -0.605     -1.608     -1.090    
wB97X-D     -1.870   -1.613       -1.330       -1.142   -0.655
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 aug-cc-pVDZ aug-cc-pVTZ
Moller Plesset perturbation MP2 -7.484 -2.817 -2.817 -2.102 -2.213 -2.158   -1.964 -1.885 -2.056 -1.447 -2.046 -1.450   -0.802
MP2=FULL -7.487 -2.818 -2.818 -2.103 -2.218 -2.163   -1.964 -1.886 -2.067   -2.050 -1.468    
MP3         -2.119   -2.274                
MP3=FULL         -2.124   -1.098                
MP4   -2.810     -2.222       -1.879            
B2PLYP                         -1.241    
Configuration interaction CID   -2.648 -2.648 -1.948 -2.143     -1.920              
CISD     -2.659 -1.967 -2.153     -1.926              
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 aug-cc-pVDZ aug-cc-pVTZ
Quadratic configuration interaction QCISD   -2.727 -2.727 -2.014 -2.154 -2.099 -1.088 -1.896 -1.820 -1.981   -1.980 -1.404    
QCISD(T)         -2.193             -2.012 -1.405    
Coupled Cluster CCD   -2.712 -2.712 -1.983 -2.138 -2.080 -1.112 -1.892 -1.813 -1.975   -1.971 -1.406    
CCSD         -2.146                    
CCSD(T)         -2.192             -2.012 -1.405    
CCSD(T)=FULL         -2.196                    
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 aug-cc-pVDZ aug-cc-pVTZ

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 -1.314 -1.786 -1.225 -1.690 -1.337 -1.336
density functional B3LYP -0.809 -1.141 -0.654 -0.949 -0.878 -0.885
Moller Plesset perturbation MP2 -1.563 -1.753 -1.443 -1.593 -1.623 -1.625
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.