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 NS (Mononitrogen monosulfide)

Experimental Electron Affinity is 1.194 ± 0.011 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 1.214
G3 1.294
G3B3 1.137
G4 1.105
CBS-Q 1.282

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 cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ
hartree fock HF -3.512 0.994 0.645 1.249 0.783 0.783 1.131 0.972 0.972 0.665 0.947 0.602 0.789 0.895 1.126 1.373 1.012
ROHF   2.019 1.188 2.318 1.313 1.313 1.661 1.492 1.492   1.518 1.154 1.334 1.429 1.705 1.589 1.548
density functional LSDA -3.945 4.569 0.924 1.776 1.257 1.257 1.879 1.521 1.521 1.203 1.661 1.091 1.483   1.912 1.862  
SVWN   1.350     1.257 1.257 1.879 1.521 1.521 1.203 0.538 1.091 1.483   1.912 1.862  
BLYP -4.511 0.695 0.279 1.127 -0.699 0.610 1.291 0.909 0.909 0.551 1.015 0.427 0.823        
B1B95 -4.009 3.995 0.609 1.493 0.840 0.840 1.337 1.043 1.043 0.762 1.136 0.692 0.959   1.363 1.287  
B3LYP -4.034 1.161 0.667 1.560 0.951 0.951 1.522 1.203 1.203 0.873 1.297 0.779 1.109 1.249 1.545 1.472 1.449
B3LYPultrafine         0.951             0.780 1.109   1.545 1.472  
B3PW91 -3.927 1.305 0.804 1.652 1.038 1.038 1.515 1.233 1.233 0.956 1.330 0.893 1.162        
mPW1PW91 -5.187 1.354 0.833 1.695 1.057 1.057 1.529 1.248 1.248 0.970 1.336 0.913 1.167   1.559 1.477  
M06-2X -3.955 1.319 -0.346 1.686 0.965 0.965 1.441 1.201 1.201 0.855 1.292 0.777 1.116   1.428 1.415  
PBEPBE -4.365 0.904 0.481 1.298 0.775 0.775 1.381 1.024 1.024 0.717 1.128 0.614 0.954   1.413 1.359  
PBEPBEultrafine         0.775             0.614 0.954   1.413 1.359  
PBE1PBE -3.964 0.787 0.787 1.659 1.020 1.020 1.502 1.217 1.217 0.937 1.305 0.872 1.133   1.529 1.454  
HSEh1PBE -3.967 -0.434 0.779 1.652 1.016 1.016 1.499 1.218 1.218 0.933 1.309 0.867 -0.223   1.532 1.454  
TPSSh         -0.488   0.208     -0.520     -0.235        
wB97X-D     -0.749   -0.379       -0.165       -0.142     0.303  
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 cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ
Moller Plesset perturbation MP2   1.123 0.520 1.541 -1.067 0.785 1.295 -0.825 0.962 0.396 1.133 0.752 1.197 0.810 1.648 0.993 1.017
MP2=FULL   1.124 0.516 1.541 0.773 0.773 1.285 0.391 0.956 0.386 0.485 0.744 1.167 0.810 0.959 0.983 1.017
ROMP2   -0.261 -0.261 0.516 0.063 0.063 0.580 0.260 0.260 0.285 0.390 -0.003 0.492   0.864    
MP3         0.848                        
MP3=FULL         -0.879   -0.187                    
MP4   1.055     0.720       0.329   0.429 0.049 0.583   0.974 1.012  
MP4=FULL   1.055     0.123       0.323     0.042 0.569   0.967 0.998  
B2PLYP         -0.687                        
Configuration interaction CID   1.109     0.823     1.001                  
CISD         0.694     0.750                  
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 cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ
Quadratic configuration interaction QCISD   0.447 0.029 0.895 0.406 0.407 0.942 0.610 0.607 0.663 0.744 0.333 0.865   1.244 1.273  
QCISD(T)         0.286           0.608 0.185 0.743   1.152 1.198  
Coupled Cluster CCD   1.095     0.451 0.451 0.936 0.994 0.675 0.685 0.768 0.378 0.880   1.224 1.252  
CCSD         0.418           0.754 0.344 0.870 1.091 1.244 1.274 1.287
CCSD=FULL         0.411           0.752 0.339 0.856 1.090 1.236 1.255 1.284
CCSD(T)         0.311           0.611 0.188 0.793 0.997 1.148 1.196 1.219
CCSD(T)=FULL         0.581           0.607 0.502 1.301 0.993 1.530 1.779 1.213
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 cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ

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 1.364 0.926 1.398 0.965 1.201 1.132
density functional B3LYP 1.831 1.235 1.838 1.255 1.909 1.486
Moller Plesset perturbation MP2 1.695 1.115 1.774 1.157 1.485 1.408
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.