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Computational Chemistry Comparison and Benchmark DataBase
Release 18October 2016
NIST Standard Reference Database 101
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III.D.6.a. (XVII.D.)

Calculated Electron Affininty for C2H4 (Ethylene)

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  
composite G2 -1.327
G3 -1.291
G4 -1.061
CBS-Q -1.327

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 -6.971 -3.406 -3.406 -3.220 -3.321 -3.295 -2.352 -2.944 -2.908 -3.295 -2.607 -3.000 -2.731 -2.582 -1.347 -2.331 -2.173
density functional LSDA -6.230 -2.479 -2.479 -2.242 -2.229 -2.191 -0.858 -1.670 -1.628 -2.157   -1.817 -1.423 -1.249 -0.266 -0.149 -0.097
SVWN   -2.479     -2.229   -0.858       -1.272            
BLYP -6.438 -3.100 -3.100 -2.868 -2.871 -2.841 -1.452 -2.307 -2.272 -2.810   -2.458 -2.068        
B1B95 -6.442 -2.994 -2.994 -2.799 -2.795 -2.780 -1.878 -2.532 -2.323 -2.758   -2.454 -2.114 -1.947 -0.765 -0.710 -0.455
B3LYP -6.250 -2.880 -2.880 -2.664 -2.682 -2.652 -1.419 -2.177 -2.149 -2.631 -1.792 -2.306 -1.948 -1.771 -0.704 -0.771 -0.613
B3LYPultrafine         -2.682                     -0.724  
B3PW91 -6.282 -2.774 -2.774 -2.589 -2.595 -2.563 -1.702 -2.142 -2.105 -2.544   -2.249 -1.919        
mPW1PW91 -6.306 -2.759 -2.783 -2.603 -2.587 -2.556 -1.465 -2.143 -2.129 -2.569   -2.243 -1.922        
M06-2X     -2.744   -2.744                        
PBEPBE -6.486 -2.913 -2.913 -2.707 -2.695 -2.663 -1.363 -2.179 -2.142 -2.634   -2.305 -1.942 -1.760     -0.442
PBE1PBE         -2.637                        
HSEh1PBE   -2.827     -2.644   -1.709           -1.961        
TPSSh         -2.681   -1.758     -2.635     -2.012        
wB97X-D     -2.855   -2.675   -1.600   -2.189   -1.876 -1.600 -2.020     -0.975  
B97D3   -2.926     -2.737       -2.195             -0.688  
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 -8.002 -3.698 -3.698 -3.427 -3.343 -3.246 -1.950 -2.777 -2.642 -3.048 -2.302 -2.769 -2.252   -1.231    
MP2=FULL -8.005 -3.699 -3.699 -3.427 -3.346 -3.250 -1.953 -2.777 -2.641 -3.058   -2.772 -2.269        
MP3         -3.327   -3.380                    
MP3=FULL         -3.330   -2.022                    
MP4   -3.754     -3.369       -2.650                
B2PLYP         -2.972               -2.126        
Configuration interaction CID   -3.680 -3.680 -3.419 -3.339     -2.808                  
CISD     -3.686 -3.424 -3.341     -2.810                  
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   -3.760 -3.760 -3.479 -3.344 -3.244   -2.776 -2.641 -3.029   -2.764          
QCISD(T)         -3.388                        
Coupled Cluster CCD   -3.750 -3.750 -3.472 -3.343 -3.241 -2.034 -2.778 -2.639 -3.030   -2.761     -1.199    
CCSD(T)=FULL         -3.393                        
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 -2.666 -2.762 -2.561 -2.696 -2.675 -2.672
density functional B3LYP -2.049 -2.067 -1.876 -1.916 -2.121 -2.121
Moller Plesset perturbation MP2 -2.726 -2.666 -2.570 -2.539 -2.759 -2.760
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.