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Computational Chemistry Comparison and Benchmark DataBase
Release 22May 2022
NIST Standard Reference Database 101
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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
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) 6-311+G(3df,2p) TZVP cc-pVDZ cc-pVTZ aug-cc-pVDZ aug-cc-pVTZ cc-pV(T+d)Z daug-cc-pVTZ
hartree fock HF -2.146   2.524   2.671 2.671 2.825 2.860 2.860 2.369   2.643 2.432 2.417 2.702 2.556   2.555
density functional LSDA -2.513   2.623 3.390 2.771 2.771 3.007 3.058 3.058 2.592     2.565 2.733 2.974      
BLYP -3.101 2.707 1.992 2.732 2.160 2.160 2.464 2.507 2.508 1.998   2.271 1.940 2.135        
B1B95 -2.446   2.280 3.077 2.373 2.373 2.561 2.571 2.649 2.215   2.455 2.180 2.242 2.502 2.444    
B3LYP -2.523 3.220 2.390 3.222 2.546 2.546 2.791 2.834 2.835 2.350   2.618 2.330 2.463 2.737 2.637 2.400  
B3LYPultrafine         2.546                     2.637    
B3PW91 -2.417 3.344 2.492   2.603 2.603 2.774 2.805 2.806 2.395   2.632 2.417 2.479        
mPW1PW91 -2.352 3.401 2.523 3.353 2.633 2.633 2.807 2.827 2.828 2.417   2.652 2.444 2.495 2.750 2.634    
M06-2X -2.245 3.495 2.528 3.506 2.691 2.683 2.876 2.922 2.922 2.431 2.610   2.422 2.530 2.741 2.670    
PBEPBE -2.944 2.920 2.170 2.907 2.304 2.304 2.542 2.576 2.576 2.129   2.364 2.104 2.232 2.500 2.416    
HSEh1PBE -2.450 3.336 2.462 3.300 2.582 2.582   2.800 2.800 2.371   2.609 2.387 2.454 2.706 2.600    
TPSSh         2.510   2.684     2.313       2.393        
wB97X-D     2.599   2.724   2.906   2.924     2.743 1.144 2.560   2.695    
B97D3   2.932     2.282   2.523   2.561   2.335 2.360   2.225   2.397   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) 6-311+G(3df,2p) TZVP cc-pVDZ cc-pVTZ aug-cc-pVDZ aug-cc-pVTZ cc-pV(T+d)Z daug-cc-pVTZ
Moller Plesset perturbation MP2 -4.242   1.563   1.722 1.722 1.957 1.977 1.977 1.891   1.809 1.628 1.977 2.212 2.231 1.930  
MP2=FULL -4.254   1.552   1.711 1.711 1.946 1.969 1.969 1.866   1.796 1.621 1.954 2.205 2.198 -6.300  
MP3         1.983                          
MP3=FULL         1.975   2.201                      
MP4         1.671       1.922         1.995        
B2PLYP=FULLultrafine         2.184               2.012 2.220   2.426    
Configuration interaction CID     2.069   2.228     2.453                    
CISD     2.056   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) 6-311+G(3df,2p) TZVP cc-pVDZ cc-pVTZ aug-cc-pVDZ aug-cc-pVTZ cc-pV(T+d)Z daug-cc-pVTZ
Quadratic configuration interaction QCISD   2.561 1.837 2.627 2.013 2.013 2.256 2.274 2.274 2.207   2.107 1.920 2.297 2.517 2.537 2.240  
QCISD(T)         1.792             1.881 1.689 2.115 2.344 2.392    
Coupled Cluster CCD     1.886   2.059 2.059 2.283 2.305 2.305 2.215   2.141 1.955 2.305 2.512 2.531 2.244  
CCSD         2.037               1.940 2.312        
CCSD(T)         1.805             1.894 1.701 2.126 2.352 2.402    
CCSD(T)=FULL         1.798             1.887 1.696 2.105 2.348 2.370    
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 cc-pVDZ cc-pVTZ aug-cc-pVDZ aug-cc-pVTZ cc-pV(T+d)Z daug-cc-pVTZ

Electron Affinities in eV
Methods with effective core potentials (select basis sets)
CEP-31G CEP-31G* CEP-121G CEP-121G* LANL2DZ SDD cc-pVTZ-PP aug-cc-pVTZ-PP Def2TZVPP
hartree fock HF   2.690   2.715         2.340
density functional B3LYP 3.339 2.640 3.323 2.632 3.284 3.122     2.390
PBEPBE                 2.166
Moller Plesset perturbation MP2   1.883   1.907         1.930
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.