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Calculated Electron Affininty for HCO (Formyl radical)

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Experimental Electron Affinity is 0.313 ± 0.005 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
composite G2 0.434
G3 0.406
G3B3 0.404
G4 0.427
CBS-Q 0.386

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-pVTZ
hartree fock HF -5.856 -1.553 -1.553 -1.150 -1.427 -1.437 -0.758 -1.184 -1.201 -1.496 -0.831 -0.909 -1.322 -1.093 -0.978 -0.749 -0.802 -0.811 -0.795
ROHF   -1.456 -1.456 -1.048 -1.297 -1.304 -0.618 -1.045 -1.059   -0.681 -0.774 -1.177 -0.940 -0.824 -0.603 -0.651 -0.659  
density functional LSDA -4.648 -0.417 -0.417 0.017 -0.086 -0.097 0.892 0.379 0.355 -0.089     0.096 0.503   0.971      
BLYP -4.932 -1.003 -1.003 -0.590 -0.704 -0.724 0.316 -0.145 -0.185 -0.716 0.275 0.075 -0.481 -0.112   0.406 0.377    
B1B95 -4.853 -0.910 -0.910 -0.517 -0.667 -0.667 0.170 -0.299 -0.321 -0.688 0.132 -0.025 -0.518 -0.198   0.226 0.194    
B3LYP -4.751 -0.816 -0.816 -0.396 -0.541 -0.556 0.381 -0.078 -0.132 -0.562 0.339 0.174 -0.368 -0.017 0.137 0.442 0.408 0.410  
B3LYPultrafine   -0.816     -0.541 -0.556 0.381 -0.078   -0.562 0.339 0.174 -0.368 -0.017   0.442 0.408    
B3PW91 -4.764 -0.752 -0.752 -0.372 -0.525 -0.538 0.288 -0.165 -0.188 -0.555 0.245 0.103 -0.382 -0.071   0.341 0.307    
mPW1PW91 -4.800 -0.794 -0.794 -0.413 -0.577 -0.590 0.236 -0.233 -0.254 -0.610 0.189 0.044 -0.439 -0.134   0.284 0.247    
M06-2X -4.734 -0.728 -0.728 -0.320 -0.473 -0.484 0.323 -0.091 -0.109 -0.498 0.280 0.171 -0.330 0.009   0.350 0.354    
PBEPBE -4.951 -0.895 -0.895 -0.509 -0.639 -0.656 0.311 -0.174 -0.217 -0.658 0.274 0.080 -0.454 -0.102   0.396 0.371    
PBEPBEultrafine   -0.895     -0.639 -0.656 0.311 -0.175   -0.658 0.274 0.079 -0.454 -0.102   0.396 0.371    
PBE1PBE -4.900 -0.843 -0.843 -0.456 -0.622 -0.622 0.208 -0.273 -0.294 -0.654 0.165 0.015 -0.479 -0.165   0.261 0.228    
HSEh1PBE -4.894 -0.851 -0.851 -0.460 -0.625 -0.638 0.211 -0.264 -0.285 -0.655 0.169 0.023 -0.478 -0.159   0.265 0.231    
TPSSh -4.824 -0.771 -0.771 -0.429 -0.583 -0.596 0.220 -0.205 -0.237 -0.619 0.173 0.031 -0.429 -0.141 -0.010 0.275 0.244 0.248  
wB97X-D -4.757 -0.764 -0.764 -0.364 -0.516 -0.526 0.312 -0.172 -0.189 -0.536 0.264 0.110 0.237 -0.070 0.070 0.347 0.296 0.295  
B97D3 -4.699 -0.733 -0.733 -0.370 -0.513 -0.534 0.364 -0.009 -0.050 -0.536 0.329 0.156 -0.309 0.001 0.163 0.452 0.420 0.427 0.568
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-pVTZ
Moller Plesset perturbation MP2   -1.400 -1.400 -0.879 -1.050 -1.009 -0.077 -0.710 -0.640 -0.872 0.101 -0.286 -0.812 -0.282 -0.039 0.134 0.211 0.245  
MP2=FULL   -1.400 -1.400 -0.879 -1.055 -1.017 -0.083 -0.712 -0.644 -0.889 0.090 -0.289 -0.816 -0.316 -0.056 0.130 0.178 0.231  
ROMP2 -6.245 -1.580 -1.580 -1.088 -1.099 -1.061 -0.126 -0.755 -0.686 -0.919 0.056 -0.334 -0.859 -0.329   0.090      
MP3         -0.922   0.194                        
MP3=FULL         -0.928   -0.026                        
MP4         -0.954                 -0.171          
B2PLYP -5.294 -1.118 -1.118 -0.676 -0.790 -0.788 0.145 -0.393 -0.390 -0.751 0.175 -0.062 -0.593 -0.193   0.258 0.253    
B2PLYP=FULL -5.294 -1.118 -1.118 -0.676 -0.791 -0.790 0.143 -0.393 -0.392 -0.755 0.172 -0.063 -0.595 -0.203   0.257 0.244    
B2PLYP=FULLultrafine -5.294 -1.118 -1.118 -0.676 -0.791 -0.790 0.143 -0.394 -0.392 -0.755 0.172 -0.063 -0.595 -0.203   0.257 0.244    
Configuration interaction CID   -1.383 -1.383 -0.864 -1.025     -0.739     -0.085   -0.819 -0.395          
CISD   -1.417 -1.417 -0.919 -1.048     -0.755     -0.106   -0.840 -0.417          
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-pVTZ
Quadratic configuration interaction QCISD   -1.451 -1.451 -0.958 -0.961 -0.920 -0.046 -0.626 -0.557 -0.777 0.114 -0.234 -0.714 -0.225   0.172 0.204    
QCISD(T)         -0.945     -0.590     0.179 -0.200 -0.690 -0.180   0.236 0.282    
QCISD(T)=FULL         -0.951   -0.012       0.165   -0.696 -0.221 0.024 0.230 0.241 0.282  
Coupled Cluster CCD   -1.329 -1.329 -0.789 -0.915 -0.870 -0.016 -0.601 -0.526 -0.733 0.145 -0.195 -0.681 -0.188   0.191 0.233    
CCSD         -0.943         -0.762 0.123 -0.220 -0.706 -0.215 -0.007 0.176 0.211 0.226  
CCSD=FULL         -0.950         -0.781 0.108 -0.225 -0.712 -0.255 -0.028 0.171 0.171    
CCSD(T)         -0.938 -0.900 0.001 -0.588 -0.521 -0.742 0.184 -0.194 -0.687 -0.175 0.050 0.239 0.285 0.304  
CCSD(T)=FULL         -0.944           0.170 -0.198 -0.693 -0.216 0.029 0.234 0.245 0.286  
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-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 -0.677 -1.024 -0.630 -0.949 -0.832 -0.829     -0.962
ROHF                 -0.811
density functional BLYP                 0.047
B1B95                 -0.050
B3LYP 0.112 -0.128 0.269 0.077 -0.065 -0.071     0.144
B3LYPultrafine                 0.144
B3PW91                 0.071
mPW1PW91                 0.010
M06-2X                 0.134
PBEPBE                 0.053
PBEPBEultrafine                 0.053
PBE1PBE                 -0.017
HSEh1PBE                 -0.008
TPSSh                 -0.005
wB97X-D 0.070 -0.150 0.204 0.028 -0.075 -0.079     0.087
B97D3                 0.128
Moller Plesset perturbation MP2 -0.259 -0.568 -0.149 -0.409 -0.436 -0.431     -0.101
MP2=FULL                 -0.112
ROMP2                 -0.147
B2PLYP                 -0.024
B2PLYP=FULL                 -0.027
B2PLYP=FULLultrafine                 -0.027
Configuration interaction CID                 -0.241
CISD                 -0.263
Quadratic configuration interaction QCISD                 -0.064
QCISD(T)                 -0.015
QCISD(T)=FULL                 -0.027
Coupled Cluster CCD                 -0.025
CCSD                 -0.053
CCSD=FULL                 -0.067
CCSD(T)                 -0.009
CCSD(T)=FULL                 -0.022
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.