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Calculated Ionization Energy for S3 (Sulfur trimer)

20 09 09 14 00
Experimental Ionization Energy is 9.68 ± 0.03 eV
Please note! These calculated ionizataion 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.

Ionization Energies in eV
Methods with predefined basis sets
composite G2 9.604
G3 9.597
G3B3 9.600
G4 9.613
CBS-Q 9.582

Ionization Energies 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 cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pV(T+d)Z aug-cc-pV(T+d)Z cc-pCVTZ daug-cc-pVTZ
hartree fock HF 7.904   9.589 10.197 9.680 9.680 9.676 9.786 9.786 9.364   9.660 9.538 9.365 9.316 9.380 9.366 9.320 9.295 9.050 9.037 9.053
ROHF                                     9.699      
density functional LSDA 6.206 -0.307 10.201 10.283 10.154 10.155 10.173 10.175 10.175 9.979     9.991 10.014   10.019     9.620      
BLYP 5.802 9.405 9.310 9.411 9.290 9.290 9.341 9.356 9.355 9.142   9.256 9.128 9.180     9.212   8.588      
B1B95 7.021 9.374 9.760 10.061 9.718 9.718 9.723 9.732 9.655 9.446   9.560 9.562     9.553     9.511 9.529 9.519  
B3LYP 6.716   9.701   9.665 9.665 9.693 9.699 9.699 9.498   9.604 9.504 9.518 9.553 9.548 9.541 9.544     9.542  
B3LYPultrafine         9.664 9.664 9.692 9.699       9.603 9.504 9.518   9.548 9.540          
B3PW91 6.872   9.824   9.751 9.751 9.747 9.739 9.738 9.558   9.655 9.613 9.558         9.337      
mPW1PW91 7.136 10.117 9.831 9.994 9.759 9.759 9.759 9.753 9.752 9.559   9.660 9.618 9.557   9.597 9.569   9.371      
M06-2X 7.562 10.538   10.381           9.798   9.909 9.791 9.806   9.728 9.812   9.758      
PBEPBE 6.058 9.647 9.548 9.633 9.507 9.507 9.530 9.536 9.535 9.330   9.433 9.352 9.343   9.376 9.368   9.358 9.383 9.348  
PBEPBEultrafine   9.647     9.506 9.506 9.529 9.535       9.433 9.351 9.343   9.375 9.368   8.895      
PBE1PBE   9.804 9.804 9.976 9.743 9.742 9.743 9.738 9.738 9.540   9.640 9.590 9.536   9.573 9.550   9.365      
HSEh1PBE   10.043 9.788 9.954 9.723 9.723 9.725 9.723 9.723 9.526   9.627 9.573 9.525   9.561 9.539   9.327      
TPSSh   9.849   9.809 9.287 9.646 9.645 9.652       9.554 9.503 9.442   9.479 9.453   9.200      
wB97X-D     9.984   9.888   9.888   9.901       11.650 9.624     9.633          
B97D3   9.581     9.418   9.443   9.453   9.341 9.362   9.285     9.306          
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 cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pV(T+d)Z aug-cc-pV(T+d)Z cc-pCVTZ daug-cc-pVTZ
Moller Plesset perturbation MP2 5.786 9.823 9.236 9.816 9.241 9.241 9.260 9.258 9.258 9.467   9.228 9.213 9.485 9.774 9.446 9.570 9.648 9.499   9.504  
MP2=FULL 5.774 9.827 9.232 9.818 9.237 9.237 9.255 9.256 9.256 9.468   9.221 9.211 9.474 9.606 9.440 9.560 9.644 9.489   9.512  
ROMP2                                     8.862      
MP3         9.334   9.189         9.305 9.299 9.557         9.483      
MP3=FULL         9.330   9.337         9.296 9.295 9.541         9.482      
MP4   9.616     9.160       9.176     9.139 9.119 9.432   9.358 9.527   9.120      
MP4=FULL   9.614     9.154       9.171       9.114 9.418   9.351 9.514   9.122      
B2PLYP 5.936 9.481 9.429 9.481 9.395 9.395 9.420 9.420 9.420 9.392   9.349 9.286 9.403   9.395 9.448   9.057      
B2PLYP=FULL 5.932 9.481 9.429 9.481 9.394 9.394 9.420 9.420 9.420 9.394   9.347 9.286 9.401   9.394 9.448   9.063      
Configuration interaction CID   10.284 9.413 10.033 9.394     9.506                     9.559      
CISD   10.019 9.380 9.752 9.343     9.445                     9.516      
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 cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pV(T+d)Z aug-cc-pV(T+d)Z cc-pCVTZ daug-cc-pVTZ
Quadratic configuration interaction QCISD     9.267   9.231 9.231 9.245 9.247 9.247 9.461   9.203 9.185 9.475   9.352 9.544   9.486      
QCISD(T)         9.107             9.075 9.058 9.374   9.260 9.462   9.135      
QCISD(T)=FULL         9.105   9.123           9.057 9.368 9.517 9.256 9.459 9.551        
QCISD(TQ)         9.088   9.106           9.045 9.362   9.246            
QCISD(TQ)=FULL         9.086               9.045                  
Coupled Cluster CCD   10.224 9.396 9.982 9.380 9.380 9.390 9.390 9.390 9.623   9.397 9.334 9.663   9.511 9.714   9.613 9.678 9.611  
CCSD         9.265         9.485   9.237 9.220 9.507 9.625 9.387 9.569 9.652 9.464      
CCSD=FULL         9.264         9.487   9.232 9.219 9.520 9.622 9.383 9.568   9.480      
CCSD(T)         9.136             9.106 9.087 9.399 9.543 9.290 9.487 9.577 9.411 9.501 9.416  
CCSD(T)=FULL         9.134             9.098 9.086 9.391 9.539 9.285 9.481 9.573 9.403 9.495 9.423  
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 cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pV(T+d)Z aug-cc-pV(T+d)Z cc-pCVTZ daug-cc-pVTZ

Ionization Energies 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 10.128 9.690 10.157 9.636 6.958       9.280
density functional B3LYP 9.924 9.589 10.020 9.537 9.998        
PBEPBE                 9.342
Moller Plesset perturbation MP2 9.834 9.285 9.818 9.267 9.864 9.744     9.494
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.