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 ClO (Monochlorine monoxide)

Experimental Electron Affinity is 2.276 ± 0.006 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 2.386
G3 2.341
G4 2.330
CBS-Q 2.385

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
hartree fock HF -3.876 0.485 0.172   0.450 0.450 0.999 0.684 0.684 0.366 0.828 0.446 0.597 1.042 0.919
density functional LSDA -3.213 4.753 1.061 2.196 1.760 1.760 2.785 2.189 2.189 1.776   1.684 2.282 2.868  
SVWN   1.298         2.785       2.550        
BLYP -3.742 0.588 0.375 1.457 1.038 1.038 2.137 1.489 1.489 1.021   0.949 1.534    
B1B95 -3.317 3.914 0.662 1.736 1.268 1.213 2.067 1.553 1.553 1.195   1.165 1.646 2.199 2.124
B3LYP -3.293 1.007 0.756 1.840 1.340 1.340 2.280 1.731 1.731 1.310 2.038 1.273 1.757 2.342 2.274
B3LYPultrafine         1.340                   2.273
B3PW91 -3.282 1.059 0.801 1.854 1.350 1.350 2.186 1.687 1.687 1.327   1.303 1.724    
mPW1PW91 -3.282 1.086 0.791 1.844 1.352 1.352 2.177 1.674 1.647 1.298   1.310 1.707    
M06-2X     1.515   1.515                    
PBEPBE -3.711 0.701 0.477 1.548 1.112 1.112 2.132 1.506 1.506 1.112   1.047 1.569    
PBE1PBE         1.277                    
HSEh1PBE   0.996     1.274   2.123           1.641    
TPSSh         1.228   2.086     1.202     1.605    
wB97X-D     0.864   1.396       1.714       1.737   2.188
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
Moller Plesset perturbation MP2 -4.044 0.784 0.501 1.764 1.308 1.308 2.239 1.516 1.516 1.598 1.939 1.228 1.957 2.549 2.619
MP2=FULL   0.785     1.304 1.304 2.236 1.515 1.515 1.587   1.228 1.952    
MP3         1.172                    
MP3=FULL         1.166   1.961                
MP4         1.154               1.778    
B2PLYP         1.239               1.703    
Configuration interaction CID         1.054     1.246              
CISD         1.001                    
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
Quadratic configuration interaction QCISD   0.486     1.006 1.006 1.854 1.230 1.230 1.246   0.950 1.547    
QCISD(T)         1.030                    
Coupled Cluster CCD         1.170     1.369       1.104      
CCSD         1.044                    
CCSD(T)                       0.981 1.619 2.211 2.248
CCSD(T)=FULL         1.038                    
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

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   0.743 0.412 0.790 0.234  
density functional B3LYP 2.192 1.723 2.218 1.785 2.102 2.046
Moller Plesset perturbation MP2 2.131 1.780 2.223 1.891 2.025 1.996
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.