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Calculated Electron Affininty for H2CO (Formaldehyde)

18 06 04 13 53
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 PM6  
composite G3MP2 -0.761

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 cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ daug-cc-pVDZ daug-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 -1.468 -1.636 -2.104 -1.798 -1.652 -1.386 -0.703   -0.216 -0.183
density functional LSDA   -1.533 -1.533     -1.150     -0.771 -1.170   -0.341 -1.006 -0.532   0.168 0.227      
BLYP -5.864 -2.154 -2.154 -1.568 -1.792 -1.778   -1.402 -1.388 -1.798   -0.940 -1.621 -1.145   -0.370 -0.292      
B1B95 -5.750 -1.991 -1.991 -1.449 -1.739 -1.652   -1.465 -1.448 -1.761   -1.060 -1.627 -1.239   -0.621 -0.528   -0.128 -0.092
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 -0.830 -0.394 -0.328 -0.283 0.044 0.064
B3LYPultrafine   -1.897     -1.591 -1.577   -1.265   -1.609   -0.827 -1.454 -1.021   -0.394     0.044 0.064
B3PW91 -5.611 -1.785 -1.785 -1.252 -1.523 -1.508   -1.245 -1.228 -1.542   -0.847 -1.412 -1.019   -0.427 -0.343   0.037 0.059
mPW1PW91 -5.615 -1.788 -1.788 -1.258 -1.540 -1.525   -1.272 -1.254 -1.560   -0.876 -1.432 -1.047   -0.473 -0.385   -0.006 0.014
M06-2X -5.762 -1.902 -1.902 -1.350 -1.673 -1.659   -1.395 -1.381 -1.698   -0.969 -1.583 -1.134         -0.430  
PBEPBE -5.868 -1.974 -1.974 -1.426 -1.653 -1.639   -1.310 -1.293 -1.659   -0.871 -1.498 -1.056   -0.296 -0.210   0.192 0.217
PBEPBEultrafine   -1.974     -1.653 -1.639   -1.310   -1.659   -0.871 -1.498 -1.056   -0.296 -0.210      
PBE1PBE -5.716 -1.830 -1.830 -1.294 -1.577 -1.577   -1.306 -1.289 -1.596   -0.899 -1.462 -1.072   -0.482 -0.392   -0.014 0.008
HSEh1PBE -5.709 -1.841 -1.841 -1.297 -1.578 -1.563   -1.302 -1.284 -1.598   -0.889 -1.462 -1.068   -0.471 -0.383   0.005 0.029
TPSSh -5.655 -1.830 -1.830 -1.321 -1.583 -1.570   -1.313 -1.298 -1.608   -0.918 -1.481 -1.090 -0.917 -0.483 -0.389 -0.336    
wB97X-D -5.664 -1.870 -1.870 -1.332 -1.613 -1.596 -0.672 -1.348 -1.331 -1.639 -0.702 -0.958 -0.657 -1.142 -0.972 -0.596        
B97D3 -5.674 -1.924 -1.924 -1.417 -1.652 -1.637 -0.632 -1.330 -1.313 -1.665 -0.650 -0.933 -1.517 -1.106 -0.925 -0.460 -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 cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ daug-cc-pVDZ daug-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 -1.179          
MP2=FULL -7.487 -2.818 -2.818 -2.103 -2.217 -2.163   -1.965 -1.886 -2.067   -1.447 -2.050 -1.468 -1.185         -0.168
MP3         -2.119             -1.396 -1.951 -1.383         -0.197 -0.165
MP3=FULL   -2.657 -2.657 -1.942 -2.124 -2.066 -1.098 -1.878 -1.795 -1.967   -1.397 -1.954 -1.404            
MP4   -2.810     -2.223       -1.879     -1.450 -2.039 -1.433            
MP4=FULL   -2.811     -2.228       -1.881       -2.044 -1.455            
B2PLYP -6.268 -2.256 -2.256 -1.637 -1.868 -1.843   -1.575 -1.540 -1.831   -1.109 -1.724 -1.241            
B2PLYP=FULL -6.269 -2.257 -2.257 -1.638 -1.870 -1.845   -1.575 -1.540 -1.834   -1.110 -1.725 -1.247     -0.582      
B2PLYP=FULLultrafine         -1.870                       -0.582      
Configuration interaction CID   -2.648 -2.648 -1.948 -2.143     -1.920     -1.063   -1.999 -1.492            
CISD     -2.659 -1.967 -2.153     -1.926     -1.066   -2.007 -1.495            
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 cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ daug-cc-pVDZ daug-cc-pVTZ
Quadratic configuration interaction QCISD   -2.727 -2.727 -2.014 -2.154 -2.099 -1.088 -1.896 -1.821 -1.981 -0.921 -1.410 -1.980 -1.403            
QCISD(T)         -2.193     -1.926     -0.890 -1.421 -2.012 -1.405            
QCISD(TQ)         -2.188   -1.105       -0.899   -2.009 -1.402 -1.133          
Coupled Cluster CCD   -2.712 -2.712 -1.983 -2.138 -2.080 -1.112 -1.892 -1.813 -1.975   -1.409 -1.972 -1.406            
CCSD         -2.146 -2.091 -1.097 -1.892 -1.817 -1.975 -0.926 -1.407 -1.976 -1.400 -1.151          
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        
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 cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ daug-cc-pVDZ daug-cc-pVTZ

Electron Affinities in eV
Methods with effective core potentials (select basis sets)
CEP-31G CEP-31G* CEP-121G CEP-121G* LANL2DZ SDD cc-pVTZ-PP aug-cc-pVTZ-PP Def2TZVPP
hartree fock HF -1.314 -1.786 -1.225 -1.689 -1.337 -1.336     -1.658
density functional BLYP                 -0.950
B1B95                 -1.073
B3LYP -0.809 -1.141 -0.653 -0.949 -0.878 -0.885     -0.841
B3LYPultrafine                 -0.841
B3PW91                 -0.857
mPW1PW91                 -0.885
M06-2X                 -0.982
PBEPBE                 -0.875
PBEPBEultrafine                 -0.875
PBE1PBE                 -0.907
HSEh1PBE                 -0.898
TPSSh                 -0.928
wB97X-D -0.903 -1.243 -0.768 -1.076 -0.948 -0.954     -0.972
B97D3                 -0.940
Moller Plesset perturbation MP2 -1.563 -1.753 -1.443 -1.593 -1.623 -1.625     -1.252
MP2=FULL                 -1.260
MP3                 -1.206
MP3=FULL                 -1.214
B2PLYP                 -1.054
B2PLYP=FULL                 -1.057
Quadratic configuration interaction QCISD                 -1.221
Coupled Cluster CCD                 -1.227
CCSD                 -1.218
CCSD=FULL                 -1.227
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.