National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 19April 2018
NIST Standard Reference Database 101
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XIXIndex of properties
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III.D.6.a. (XVII.D.)

Calculated Electron Affininty for H2CO (Formaldehyde)

Experimental Electron Affinity is -0.65 ± 0.05 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 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) 6-311+G(3df,2p) TZVP Def2TZVPP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ
hartree fock HF -6.001 -2.263 -2.263 -1.720 -2.157 -2.150 -1.434 -1.988 -1.977 -2.212 -1.468 -1.636 -1.658 -2.104 -1.798 -1.652 -1.387 -0.703 -1.430
density functional LSDA                     0.003 -0.341           0.227  
BLYP -5.864 -2.154 -2.154 -1.568 -1.792 -1.778 -0.548 -1.402 -1.388 -1.798 -0.571 -0.940   -1.621 -1.145   -0.371 -0.292  
B1B95 -5.781 -2.060 -2.060 -1.531 -1.739 -1.788 -0.806 -1.533 -1.516 -1.822 -0.769 -1.060   -1.688 -1.239   -0.621 -0.528  
B3LYP -5.613 -1.897 -1.897 -1.320 -1.591 -1.577 -0.497 -1.265 -1.249 -1.609 -0.522 -0.827 -0.841 -1.454 -1.021 -0.830 -0.394 -0.328 -0.283
B3LYPultrafine   -1.897     -1.591 -1.577 -0.497 -1.265     -0.522 -0.827   -1.454 -1.021   -0.394    
B3PW91 -5.611 -1.785 -1.785 -1.252 -1.523 -1.508 -0.536 -1.245 -1.228 -1.542 -0.560 -0.847   -1.412 -1.019   -0.427 -0.343  
mPW1PW91 -5.615 -1.762 -1.787 -1.258 -1.516 -1.501 -0.542 -1.248 -1.254 -1.561 -0.589 -0.876   -1.408 -1.024   -0.473 -0.385  
M06-2X -5.761 -1.898 -1.898 -1.350 -1.671 -1.657 -0.731 -1.393 -1.379 -1.697 -0.742 -0.967   -1.582 -1.133   -0.688 -0.661  
PBEPBE -5.868 -1.974 -1.974 -1.427 -1.654 -1.639 -0.485 -1.310 -1.293 -1.659 -0.503 -0.871 -0.875 -1.498 -1.057   -0.297 -0.210  
PBEPBEultrafine   -1.974     -1.653 -1.639 -0.485 -1.310     -0.503 -0.871   -1.498 -1.057   -0.296 -0.210  
PBE1PBE -5.716 -1.830 -1.830 -1.293 -1.577 -1.653 -0.585 -1.306 -1.289 -1.596 -0.607 -0.899   -1.462 -1.072   -0.482 -0.392  
HSEh1PBE -5.709 -1.841 -1.841 -1.297 -1.578 -1.563 -0.575 -1.302 -1.284 -1.598 -0.599 -0.889   -1.462 -1.068   -0.471 -0.383  
TPSSh         -1.583   -0.605     -1.608         -1.090        
wB97X-D     -1.870   -1.613   -0.672   -1.330     -0.958   -0.672 -1.142        
B97D3   -1.925     -1.653   -0.633   -1.314   -0.650       -1.106     -0.344  
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
Moller Plesset perturbation MP2 -7.484 -2.817 -2.817 -2.102 -2.213 -2.158 -1.104 -1.964 -1.885 -2.056 -0.919 -1.447 -1.252 -2.046 -1.450 -1.179 -0.869 -0.802  
MP2=FULL -7.487 -2.818 -2.818 -2.103 -2.218 -2.163 -1.107 -1.964 -1.886 -2.067 -0.922 -1.447   -2.050 -1.468 -1.185 -0.871 -0.817 -0.794
MP3         -2.119   -2.274       -0.917 -1.396   -1.950 -1.383        
MP3=FULL         -2.124   -1.098                        
MP4   -2.810     -2.222       -1.879   -0.893 -1.450   -2.039 -1.433   -0.826 -0.775  
MP4=FULL   -2.811     -2.228       -1.881   -0.900     -2.044 -1.455   -0.829 -0.793  
B2PLYP         -1.868         -1.831         -1.241     -0.640  
B2PLYP=FULLultrafine         -1.828                            
Configuration interaction CID   -2.648 -2.648 -1.948 -2.143     -1.920     -1.063                
CISD     -2.659 -1.967 -2.153     -1.926     -1.066                
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
Quadratic configuration interaction QCISD   -2.727 -2.727 -2.014 -2.154 -2.099 -1.088 -1.896 -1.820 -1.981 -0.921 -1.410   -1.980 -1.404     -0.798  
QCISD(T)         -2.193     -1.926     -0.890 -1.421   -2.012 -1.405   -0.820 -0.765  
Coupled Cluster CCD   -2.712 -2.712 -1.983 -2.138 -2.080 -1.112 -1.892 -1.813 -1.975 -0.935 -1.409   -1.971 -1.406   -0.880 -0.844  
CCSD         -2.146         -1.975 -0.926 -1.407   -1.976 -1.400 -1.151   -0.816  
CCSD=FULL         -2.150         -1.988 -0.930 -1.408   -1.980 -1.422 -1.159      
CCSD(T)         -2.192 -2.137 -1.099 -1.927 -1.848 -2.003 -0.893 -1.421   -2.012 -1.405 -1.133 -0.843 -0.771  
CCSD(T)=FULL         -2.196           -0.897 -1.423   -2.016 -1.428 -1.141 -0.848    
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

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         -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.