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

Calculated Electron Affininty for HCS (Thioformyl radical)

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 1.039
G3 0.972
G3B3 0.934
G4 0.944
CBS-Q 0.925

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 -5.868 -0.402 -0.745 -0.342 -0.486 -0.492 -0.052 -0.185 -0.197 -0.524 -0.199 -0.474 -0.309 0.017 -0.081
density functional LSDA -4.290 0.790 0.462 0.885 0.733 0.736 1.366 1.131 1.126 0.773   0.781 1.101 1.450  
SVWN                     1.196        
BLYP -4.702 0.197 -0.137 0.297 0.104 0.104 0.799 0.528 0.520 0.125     0.446    
B1B95 -4.510 3.150 -0.037 0.390 0.195 0.193 0.736 0.533 0.525     0.237 0.471    
B3LYP -4.459 0.429 0.073 0.521 0.318 0.317 0.925 0.698 0.689 0.327 0.735 0.339 0.620 0.987  
B3LYPultrafine         0.318                   0.922
B3PW91 -4.423 0.498 0.140 0.549 0.350 0.349 0.859 0.672 0.664 0.353   0.389 0.610    
mPW1PW91 -4.447 0.476 0.112 0.525 0.322 0.320 0.829 0.639 0.630 0.320   0.361 0.571    
M06-2X     0.420                        
PBEPBE -4.639 0.341 0.004 0.406 0.220 0.220 0.834 0.592 0.585 0.238   0.254 0.524    
PBE1PBE         0.291                    
TPSSh         0.290   0.798     0.284     0.539    
wB97X-D     0.151   0.386   0.908   0.698   0.750 0.908 0.645   0.902
B97D3   0.377     0.228       0.593           0.841
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 -5.148 0.132 -0.269 0.305 0.047 0.074 0.682 0.403 0.441 0.408 0.565 0.260   1.063 1.120
MP2=FULL -5.152 0.134 -0.271 0.306 0.033 0.060 0.669 0.397 0.435 0.369   0.252 0.698    
MP3         6.564                    
MP3=FULL         0.065   0.656                
MP4   0.228     0.101                    
B2PLYP                         0.489    
Configuration interaction CID   0.060 -0.357 0.216 -0.012     0.318              
CISD   -0.103 -0.451 0.035 -0.090     0.250              
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   -0.254 -0.546 -0.110 -0.151 -0.120 0.457 0.219 0.259 0.220   0.051 0.520    
QCISD(T)         -0.180             0.029 0.525    
Coupled Cluster CCD   0.116 -0.282 0.290 0.092 0.119 0.674 0.440 0.477 0.446   0.291 0.742    
CCSD(T)                       0.058 0.552    
CCSD(T)=FULL         -0.163                    
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 -0.059 -0.191 -0.007 -0.153 -0.259 -0.317
density functional B3LYP 0.871 0.670 0.941 0.725 0.614 0.541
Moller Plesset perturbation MP2 0.673 0.527 0.799 0.576 0.406 0.377
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.