National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 18October 2016
NIST Standard Reference Database 101
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XIXIndex of properties
XXH-bond dimers
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III.D.6.a. (XVII.D.)

Calculated Electron Affininty for S3 (Sulfur trimer)

Experimental Electron Affinity is 2.093 ± 0.025 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 2.318
G3 2.419
G3B3 2.384
G4 2.394
CBS-Q 2.491

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   3.806 2.524 3.753 2.671 2.671 2.825 2.860     2.643 2.432 2.417 2.702 2.556  
density functional LSDA -2.513 13.131 2.623 3.390 2.771 2.771 3.007 3.058 3.058 2.592   2.565 2.733 2.974    
SVWN   3.388     2.771   3.007                  
BLYP   2.707 1.992 2.732 2.160 2.160 2.464 2.507       1.940 2.135      
B1B95   11.975 2.280 3.077 2.373 2.373 2.561 2.571       2.180 2.242 2.502    
B3LYP   3.220 2.390 3.222 2.546 2.546 2.791 2.834   2.350 2.618 2.330 2.463 2.737 2.637 2.400
B3LYPultrafine         2.546                   2.637  
B3PW91   3.344 2.492   2.603 2.603 2.774 2.805       2.417 2.479      
mPW1PW91   3.401 2.523 3.353 2.633 2.633 2.807 2.827       2.444 2.495      
M06-2X     2.691   2.691                      
PBEPBE   2.920 2.170 2.907 2.304 2.304 2.542 2.576       2.104 2.232 2.500    
HSEh1PBE   3.337     2.582               2.454      
TPSSh         2.510   2.684     2.313     2.393      
wB97X-D     2.589   2.722   2.904   2.923   2.741 2.904 2.558   2.694  
B97D3   2.933     2.282       2.560           2.396  
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   2.118 1.563 2.181 1.722 1.722 1.957 1.977     1.809 1.628 1.977 2.212 2.231 1.930
MP2=FULL   2.112 1.552 2.176 1.711 1.711 1.946 1.969       1.621 1.954     -6.300
MP3         1.983                      
MP3=FULL         1.975   2.201                  
MP4   2.203     1.671               1.995      
Configuration interaction CID   2.937 2.069 2.947 2.228     2.453                
CISD   2.899 2.056 2.915 2.214     2.444                
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   2.561 1.837 2.627 2.013 2.013 2.256 2.274       1.920 2.297     2.240
QCISD(T)         1.792             1.689 2.115 2.344    
Coupled Cluster CCD   2.715 1.886 2.754 2.059 2.059 2.283 2.305       1.955 2.305     2.244
CCSD         2.037             1.940 2.312      
CCSD(T)         1.805             1.701 2.126 2.352    
CCSD(T)=FULL         1.798                      
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 3.789 2.690 3.808 2.715 3.791 3.664
density functional B3LYP 3.339 2.640 3.323 2.632 3.284 3.122
Moller Plesset perturbation MP2 2.256 1.883 2.278 1.907 2.141 1.973
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.