National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 17bSeptember 2015
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 HCO (Formyl radical)

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
semi-empirical AM1  
PM3  
PM6  
composite G2 0.434
G3 0.406
G4 0.428
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) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ
hartree fock HF -5.856 -1.553 -1.553 -1.150 -1.427 -1.437 -0.758 -1.184 -1.201 -1.496 -0.909 -1.322 -1.093 -0.978 -0.749 -0.802 -0.811
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    
SVWN                     0.684            
BLYP -4.932 -1.003 -1.003 -0.590 -0.704 -0.724 0.316 -0.145 -0.186 -0.717   -0.481 -0.112        
B1B95 -4.859 -0.915 -0.915 -0.523 -0.598 -0.683 0.181 -0.335 -0.311 -0.689   -0.516 -0.117   0.313    
B3LYP -4.751 -0.816 -0.816 -0.396 -0.541 -0.556 0.381 -0.078 -0.132 -0.562 0.174 -0.368 -0.017 0.137 0.442 0.408 0.410
B3LYPultrafine         -0.541                     0.408  
B3PW91 -4.764 -0.752 -0.752 -0.372 -0.525 -0.539 0.288 -0.165 -0.188 -0.555   -0.382 -0.071        
mPW1PW91 -4.800 -0.769 -0.793 -0.413 -0.554 -0.567 0.258 -0.211 -0.254 -0.610   -0.416 -0.112        
M06-2X     -0.473                            
PBEPBE -4.951 -0.895 -0.895 -0.509 -0.639 -0.657 0.310 -0.175 -0.217 -0.658   -0.454 -0.102        
PBE1PBE         -0.622                        
TPSSh         -0.583   0.220     -0.620     -0.141        
wB97X-D     -0.764   -0.516       -0.188       -0.069     0.297  
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
Moller Plesset perturbation MP2   -1.400 -1.400 -0.879 -1.050 -1.009 -0.077 -0.710 -0.640 -0.873 -0.286 -0.812 -0.282   0.134 0.211  
MP2=FULL   -1.400     -1.055 -1.017 -0.083 -0.712 -0.644     -0.817          
MP3         -0.922                        
MP3=FULL         -0.928   -0.026                    
MP4         -0.954                        
B2PLYP                         -0.193        
Configuration interaction CID         -1.025     -0.739                  
CISD         -1.048                        
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
Quadratic configuration interaction QCISD   -1.451     -0.961 -0.920 -0.046 -0.626 -0.557     -0.714 -0.225        
QCISD(T)         -0.945                        
Coupled Cluster CCD         -0.915     -0.601       -0.681          
CCSD(T)         -0.938             -0.687 -0.175   0.239 0.285  
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

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 -0.677 -1.024 -0.630 -0.950 -0.832 -0.829
density functional B3LYP 0.112 -0.128 0.269 0.076 -0.066 -0.071
Moller Plesset perturbation MP2 -0.259 -0.568 -0.149 -0.409 -0.436 -0.431
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.