National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 17bSeptember 2015
NIST Standard Reference Database 101
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IIExperimental data
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XIII Vibrations
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XVEntropy data
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XVIIIon data
XVIIIBad calculations
XIXIndex of properties
XXH-bond dimers
XXIOddities

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XVII.C.1. (III.D.6.)

Calculated Ionization Energy for H2S (Hydrogen sulfide)

Experimental Ionization Energy is 10.457 ± 0.012 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
semi-empirical AM1  
PM3  
PM6  
composite G2 10.423
G3 10.436
G3B3 10.427
G4 10.435
CBS-Q 10.449

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) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ
hartree fock HF 6.735 9.596 9.331 9.504 9.255 9.251 9.247 9.221 9.219 9.207 9.197 9.195 9.190 9.192 9.231 9.201 9.195
density functional LSDA 8.321 11.126 11.038 11.073 11.001 11.009 11.041 11.023 11.048 11.016   10.955 11.066   11.059 11.082  
SVWN   11.126     11.001   11.041       11.031            
BLYP 7.660 10.305 10.184 10.272 10.166 10.170 10.228 10.225 10.241 10.162   10.110 10.223        
B1B95 7.841 7.268 10.341 10.431 10.308 10.305   10.558 10.328 10.301   10.258 10.328   10.340 10.346  
B3LYP 7.890 10.540 10.397 10.490 10.362 10.365 10.401 10.390 10.404 10.354 10.376 10.308 10.394 10.404 10.412 10.414 10.412
B3LYPultrafine         10.362                     10.414  
B3PW91 7.938 10.585 10.436 10.503 10.373 10.377 10.391 10.369 10.383 10.364   10.333 10.381        
mPW1PW91 7.901 10.534 10.396 10.473 10.316 10.320 10.336 10.320 10.351 10.323   10.275 10.322        
M06-2X     -40.092   10.397                        
PBEPBE 7.764 10.451 10.328 10.398 10.294 10.298 10.335 10.324 10.341 10.290   10.244 10.324        
PBE1PBE         10.314                        
HSEh1PBE   10.514     10.305   10.324           10.310        
TPSSh         10.304   10.320     10.283     10.302        
wB97X-D     10.466   10.381       10.385       10.388     10.401  
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 6.753 9.907 9.909 9.848 9.863 9.923 9.932 9.851 9.956 10.233 9.976 9.983 10.306   10.191 10.376  
MP2=FULL 6.749 9.909 9.912 9.849 9.866 9.927 9.935 9.855 9.962 10.246   9.988 10.314     10.386  
MP3         9.846                        
MP3=FULL         9.844   9.912                    
MP4   9.913     9.842       9.931       10.314        
B2PLYP         10.140               10.299        
Configuration interaction CID   9.879 9.808 9.822 9.761     9.735                  
CISD     9.802 9.813 9.753     9.731                  
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   9.892 57.148 9.838 9.809 9.863 9.870 9.787 9.884 10.165   9.910 10.224        
QCISD(T)         9.821             9.924 10.282   10.150 10.357  
Coupled Cluster CCD   9.903 9.859 9.848 9.817 9.873 9.879 9.792 9.891 10.179   9.920 10.237   10.118 10.299  
CCSD         9.807                        
CCSD(T)                       9.924 10.282   10.150 10.357  
CCSD(T)=FULL         9.820                        
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

Ionization Energies in eV
Methods with effective core potentials (select basis sets)
CEP-31G CEP-31G* CEP-121G CEP-121G* LANL2DZ SDD
hartree fock HF 9.490 9.191 9.436 9.169 9.593 9.521
density functional B3LYP 10.470 10.301 10.417 10.276 10.522 10.494
Moller Plesset perturbation MP2 9.781 9.851 9.770 9.869 9.849 9.824
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.