National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 17bSeptember 2015
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 SeOCl2 (selenium oxychloride)

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
composite G1 e
G2MP2 e
G2 e
G3B3 e
G4 e

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 ov ov ov ov ov ov ov ov ov ov ov ov ov ov  
density functional LSDA ov ov ov ov ov ov ov ov ov ov   ov ov ov  
SVWN   ov     ov   ov       ov        
BLYP ov ov ov ov ov ov ov ov ov ov   ov ov ov  
B1B95 ov ov ov ov ov ov ov ov ov ov   ov ov ov  
B3LYP ov ov ov ov ov ov ov ov ov ov ov ov ov ov ov
B3LYPultrafine                             ov
B3PW91 ov ov ov ov ov ov ov ov ov ov   ov ov ov  
mPW1PW91 ov ov ov ov ov ov ov ov ov ov   ov ov ov  
M06-2X     ov   ov                    
PBEPBE ov ov ov ov ov ov ov ov ov ov   ov ov ov  
PBE1PBE         ov                    
HSEh1PBE   ov     ov   ov           ov    
TPSSh         ov   ov     ov     ov    
wB97X-D     ov   ov       ov       ov   ov
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 ov ov ov ov ov ov ov ov ov ov ov ov ov ov  
MP2=FULL ov ov ov ov ov ov ov ov ov ov   ov ov    
MP3             o                
MP3=FULL         ov   ov                
MP4   ov     ov                    
B2PLYP         ov               ov    
Configuration interaction CID ov ov ov ov ov     ov ov            
CISD   ov ov ov ov     ov ov            
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         ov ov ov ov ov ov          
QCISD(T)         ov                    
Coupled Cluster CCD ov ov ov ov ov ov ov ov ov ov          
CCSD         o                    
CCSD(T)         ov                    
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

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

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