National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 19April 2018
NIST Standard Reference Database 101
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III.D.6.a. (XVII.D.)

Calculated Electron Affininty for OClO (Chlorine dioxide)

Experimental Electron Affinity is 2.14 ± 0.008 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 PM6  
composite G2 2.371
G3 2.309
G4 2.245
CBS-Q 2.247

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 Def2TZVPP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ
hartree fock HF -0.290 3.294 1.432 3.955 1.485 1.485 2.079 1.687 1.687 0.947 1.451 2.044 1.278 1.584 1.303 1.355 2.100 1.626
ROHF   3.421 1.623   1.731 1.731 2.338             1.835 1.603      
density functional LSDA -3.273 6.061 0.833 2.595 1.649 1.649 2.665 2.024 2.024 1.452       1.604 2.038   2.743  
BLYP -3.644 0.778 0.265 1.925 1.052 1.052 2.180 1.465 1.465 0.849       1.011 1.451   2.241  
B1B95 -2.567   0.589 2.400 1.362 1.202 2.047 1.468 1.468 0.955       1.194 1.571   2.279 2.029
B3LYP -2.675 1.510 0.799 2.612 1.486 1.486 2.460 1.828 1.828 1.226 2.138 2.305 1.856 1.469 1.766   2.517 2.280
B3LYPultrafine         1.486   2.460               1.766     2.280
B3PW91 -2.696 1.561 0.830 2.626 1.470 1.470 2.323 1.764 1.764 1.208       1.463 1.692   2.381 2.139
mPW1PW91 -2.527 1.702 0.870 2.711 1.520 1.520 2.365 1.802 1.765 1.208       1.519 1.712   2.386  
M06-2X     1.240   1.777         1.460         2.006     2.417
PBEPBE -3.654 0.884 0.338 2.003 1.075 1.075 2.104 1.433 1.433 0.879 1.854   1.532 1.048 1.417   2.176 1.985
PBEPBEultrafine         1.075                          
PBE1PBE         1.418                          
HSEh1PBE   1.575     1.419   2.285               1.626      
TPSSh         1.324   2.206     1.076         1.563      
wB97X-D     0.933   1.560   2.414   1.830     2.269   2.414 1.735     2.182
B97D3   1.033     1.148   2.118   1.482   1.849       1.442     1.970
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 Def2TZVPP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ
Moller Plesset perturbation MP2 -2.106 0.935 0.048 2.034 0.977 0.977 1.941 1.140 1.141 0.988   1.722 1.619 0.915 1.459   2.190 2.113
MP2=FULL   0.933     0.966 0.966 1.931 1.136 1.136 0.975       0.910 1.448   2.180 2.097
MP3         1.473   2.713                      
MP3=FULL         1.457   2.287                      
MP4         1.000                   1.445      
B2PLYP         1.231   2.205   1.502 1.064         1.562     2.138
B2PLYP=FULL   1.142     1.227   2.201                      
B2PLYP=FULLultrafine         1.568                          
Configuration interaction CID         1.441                          
CISD         1.405                          
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 Def2TZVPP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ
Quadratic configuration interaction QCISD         1.359 1.359 2.273 1.550 1.550 1.262       1.332 1.695     2.282
QCISD(T)         1.216                          
Coupled Cluster CCD         1.444                 1.427        
CCSD         1.403         1.291         1.723     2.291
CCSD=FULL         1.387         1.263         1.702     2.263
CCSD(T)         1.247                          
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 Def2TZVPP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ

Electron Affinities in eV
Methods with effective core potentials (select basis sets)
daug-cc-pVDZ daug-cc-pVTZ daug-cc-pVQZ Sadlej_pVTZ CEP-31G CEP-31G* CEP-121G CEP-121G* LANL2DZ SDD
hartree fock HF         4.211 1.953 4.159 1.945 4.390 4.293
density functional B3LYP         3.110 2.019 3.126 2.063 3.086 3.012
Moller Plesset perturbation MP2         2.564 1.578 2.559 1.632 2.549 2.431
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.