National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 18October 2016
NIST Standard Reference Database 101
IIntroduction
IIExperimental data
IIICalculated data
IVData comparisons
VCost comparisons
VIInput and output files
VIITutorials and Units
VIIILinks to other sites
IXFeedback
XOlder CCCBDB versions
XIIGeometries
XIII Vibrations
XIVReaction data
XVEntropy data
XVIBibliographic data
XVIIIon data
XVIIIBad calculations
XIXIndex of properties
XXH-bond dimers
XXIOddities

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III.F.2.

Completed calculations for S2+ (sulfur dimer cation)

Methods and basis sets for which an energy has been calculated. "e" indicates just an energy has been calculated. "o" indicates an optimized geometry. "v" indicates vibrational frequencies. "s" followed by a number indicates completed calculations for different states (for example s1ov). "c" followed by a number indicates completed calculations for different conformations (for example c2ov).
See the Calculated Energies page (section III.A.1) for more calculated properties.
Methods with predefined basis sets
semi-empirical AM1 s1ov
PM3 s1ov
composite G1 s1e
G2MP2 s1e
G2 s1e
G3 s1e
G3B3 s1e
G4 s1e
CBS-Q s1e

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 cc-pV(D+d)Z cc-pV(T+d)Z aug-cc-pV(T+d)Z
hartree fock HF s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov
ROHF                                   s1o s1o s1o
density functional LSDA s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov   s1ov s1ov   s1ov s1ov   s1o s1o s1o
SVWN   s1ov     s1o   s1ov       s1ov             s1o s1ov s1o
BLYP s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov   s1ov s1ov         s1ov s1ov s1ov
B1B95 s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov   s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov
B3LYP s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov
B3LYPultrafine         s1ov                     s1ov        
B3PW91 s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov   s1ov s1ov         s1ov s1ov s1ov
mPW1PW91 s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov   s1ov s1ov         s1ov s1ov s1ov
M06-2X     s1ov   s1ov                         s1ov s1ov s1ov
PBEPBE s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov   s1ov s1ov s1ov     s1ov s1ov s1ov s1ov
PBE1PBE         s1ov                              
HSEh1PBE   s1ov     s1ov   s1ov           s1ov         s1ov s1ov s1ov
TPSSh         s1ov   s1ov     s1ov     s1ov              
wB97X-D     s1ov   s1ov   s1ov   s1ov   s1ov s1ov s1ov     s1ov        
B97D3   s1ov     s1ov   s1o   s1ov             s1ov        
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 cc-pV(D+d)Z cc-pV(T+d)Z aug-cc-pV(T+d)Z
Moller Plesset perturbation MP2 s1ov   s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov
MP2=FULL s1ov   s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov   s1ov s1ov s1ov     s1ov s1ov s1ov s1ov
MP3         s1ov   s1o                          
MP3=FULL         s1ov   s1ov                          
MP4   s1ov     s1ov       s1ov       s1ov         s1ov s1ov s1ov
B2PLYP         s1ov               s1ov              
Configuration interaction CID   s1ov s1ov s1ov s1ov     s1ov                   s1ov s1ov s1ov
CISD   s1ov s1ov s1ov s1ov     s1ov                   s1ov s1ov s1ov
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 cc-pV(D+d)Z cc-pV(T+d)Z aug-cc-pV(T+d)Z
Quadratic configuration interaction QCISD   s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov   s1ov s1ov         s1ov s1ov s1ov
QCISD(T)         s1ov             s1ov s1ov   s1ov s1ov   s1ov s1ov s1ov
Coupled Cluster CCD   s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov   s1ov s1ov   s1ov s1ov   s1ov s1ov s1ov
CCSD         s1ov                         s1ov   s1ov
CCSD(T)                       s1ov s1ov   s1ov s1ov   s1ov s1ov s1ov
CCSD(T)=FULL                                   s1ov s1ov  
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 cc-pV(D+d)Z cc-pV(T+d)Z aug-cc-pV(T+d)Z

Methods with effective core potentials (select basis sets)
CEP-31G CEP-31G* CEP-121G CEP-121G* LANL2DZ SDD
hartree fock HF s1ov s1ov s1ov s1ov s1ov s1ov
density functional B3LYP s1ov s1ov s1ov s1ov s1ov s1ov
Moller Plesset perturbation MP2 s1ov s1ov s1ov s1ov    

Single point energy calculations (select basis sets)
cc-pVTZ aug-cc-pVTZ
Moller Plesset perturbation MP2FC// B3LYP/6-31G* s1e  
MP2FC// MP2FC/6-31G*   s1e
Coupled Cluster CCSD(T)// B3LYP/6-31G* s1e  
CCSD// MP2FC/6-31G*   s1e
CCSD(T)// MP2FC/6-31G*   s1e
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.