National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 17bSeptember 2015
NIST Standard Reference Database 101
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III.D.6.a. (XVII.D.)

Calculated Electron Affininty for CCl (carbon monochloride)

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  
PM6  
composite G2 1.095
G3 1.191
G4 0.088
CBS-Q 1.200

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 aug-cc-pVDZ aug-cc-pVTZ cc-pV(T+d)Z
hartree fock HF -2.473 1.833 1.231 1.740 0.792 0.792 1.115 1.059 1.059 0.622 1.046 0.836 0.841 1.098 0.977 0.809
density functional LSDA -2.532 4.838 1.157 1.568 1.047 1.047 1.777 1.516 1.516 0.988   1.158 1.455 1.792    
SVWN   1.581         1.777       1.642          
BLYP   0.971 0.594 0.984 0.476 0.476 1.234 0.951 0.951 0.402   0.559 0.848      
B1B95 -2.623 4.140 0.850 1.255 0.649 0.631 1.210 0.999 0.999 0.542   0.720 0.917 1.227    
B3LYP -2.565 1.398 0.954 1.371 0.774 0.774 1.406 1.193 1.193 0.683 1.270 0.856 1.076 1.402 1.337 1.049
B3LYPultrafine         0.774                   0.051  
B3PW91   1.535 1.077 1.463 0.863 0.863 1.408 1.224 1.224 0.773   0.959 1.126      
mPW1PW91 -3.145 1.591 1.091 1.485 0.892 0.892 1.431 1.238 1.212 0.772   0.987 1.139      
M06-2X     0.848   0.848                      
PBEPBE   1.161 0.761 1.138 0.620 0.620 1.318 1.034 1.034 0.548   0.717 0.956      
PBE1PBE         0.817                      
HSEh1PBE   1.505     0.813   1.372           1.073      
TPSSh         0.812   1.360     0.724     1.075      
wB97X-D     1.067   0.835       1.189       1.071   1.293  
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 aug-cc-pVDZ aug-cc-pVTZ cc-pV(T+d)Z
Moller Plesset perturbation MP2   1.204 0.678 1.191 0.443 0.443 0.991 0.805 0.805 0.600 0.905 0.635 0.932 1.263 1.234  
MP2=FULL -3.147 1.203     0.435 0.435 0.985 0.797 0.797     0.628       0.881
MP3         0.454                      
MP3=FULL         0.447   0.985                  
MP4                         0.861      
B2PLYP         0.582               0.934      
Configuration interaction CID         0.468     0.823                
CISD         0.440                      
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 aug-cc-pVDZ aug-cc-pVTZ cc-pV(T+d)Z
Quadratic configuration interaction QCISD   1.046     0.360 0.360 0.916 0.736 0.736     0.569 0.882      
Coupled Cluster CCD         0.418     0.791       0.625        
CCSD(T)                         0.861      
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 aug-cc-pVDZ aug-cc-pVTZ cc-pV(T+d)Z

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 1.834 0.990 1.875 1.034 1.807 1.796
density functional B3LYP 1.681 1.156 1.709 1.191 1.616 1.585
Moller Plesset perturbation MP2 1.379 0.835 1.456 0.902 1.308 1.309
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.