National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 17bSeptember 2015
NIST Standard Reference Database 101
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XIXIndex of properties
XXH-bond dimers
XXIOddities

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

Calculated Ionization Energy for SeS (Selenium monosulfide)

Experimental Ionization Energy is 9.2 ± 0.2 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 PM6  
composite G2 9.049
G3B3 8.521
G4 8.524

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 aug-cc-pVDZ aug-cc-pVTZ
hartree fock HF 6.962   9.148 9.923 9.186 9.186 9.201 9.185 9.185 9.065 9.150 9.179 9.100 9.201 9.111
density functional LSDA 7.298 -0.318 9.689 10.120 9.727 9.727 9.762 9.765 9.765     9.735 9.713 9.773  
SVWN   10.064         9.762       9.745        
BLYP 6.581 9.309 8.955 9.392 9.022 9.022       8.931   9.013 9.022    
B1B95 6.690 0.169 9.327 9.928 9.414 9.414 9.440 9.390 9.390 9.299   9.370 9.301 9.387  
B3LYP 7.031 9.734 9.301 9.803 9.355 9.355 9.398 9.398 9.398 9.254 9.368 9.352 9.328 9.401 9.334
B3LYPultrafine                             8.418
B3PW91 7.167 9.868 9.410 9.899 9.430 9.430 9.448 9.438 9.438 9.328   9.446 9.378    
mPW1PW91 7.202 9.899 9.426 9.935 9.447 9.447 9.467 9.457 9.457 9.344   9.460 9.394    
M06-2X     9.454   9.454                    
PBEPBE 6.801 9.543 9.159 9.597     9.244 9.243 9.243 9.111   9.203 9.179    
PBE1PBE         9.421                    
HSEh1PBE   9.844     9.403   9.425           9.352    
TPSSh         9.353   9.372     9.252     9.310    
wB97X-D     9.390   9.415       9.400       9.330   9.331
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 5.142 8.404 8.706 8.593 8.764 8.764 8.793 8.791 8.791 8.910 8.786 8.799 8.991 8.951  
MP2=FULL 5.135 8.397 8.697 8.578 8.758 8.758 8.786 8.803 8.803 8.904   8.792 8.972    
MP3=FULL         8.892   8.917                
MP4         8.733                    
B2PLYP         9.080               9.140    
Configuration interaction CID   9.135 8.895 9.214 8.942     8.964              
CISD   9.123 8.883 9.203 8.932     8.954              
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   8.952 8.777 9.044 8.840 8.840 8.869     9.046          
QCISD(T)         8.748             8.774   8.966  
Coupled Cluster CCD   8.968 8.806 9.070 8.864 8.864 8.891 8.892 8.892 9.058          
CCSD         8.849                    
CCSD(T)                       8.780 9.053 8.971  
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

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 9.970   9.959   10.090 8.777
density functional B3LYP 9.879   9.857   9.988 9.880
Moller Plesset perturbation MP2 8.549   8.546   8.614 8.536
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.