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 ZnCl2 (Zinc dichloride)

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 c1ov
PM3 c1ov
composite G1 c1e
G2MP2 c1e
G2 c1e
CBS-Q c1e

Methods with standard basis sets
3-21G 3-21G* 6-31G 6-31G* 6-31G** 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) TZVP cc-pVTZ aug-cc-pVTZ
hartree fock HF c1o c2ov   c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov    
density functional LSDA c1o c2ov   c1ov c1ov c1ov c1ov c1ov c1ov c1ov      
SVWN                   c1ov    
BLYP c1o c2ov   c1ov c1ov c1ov c1ov c1ov c1ov c1ov      
B1B95     c1ov c1ov c1ov c1ov c1ov c1ov c1ov      
B3LYP c1o c2ov   c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov    
B3LYPultrafine       c1ov               c1ov
B3PW91 c1o c2ov   c1ov c1ov c1ov c1ov c1ov c1ov c1ov      
mPW1PW91 c1o c2ov   c1ov c1ov c1ov c1ov c1ov c1ov c1ov      
M06-2X   c1ov                    
PBEPBE c1o c2ov   c1ov c1ov c1ov c1ov c1ov c1ov c1ov      
PBE1PBE       c1ov                
TPSSh       c1ov   c1ov     c1ov   c1ov  
wB97X-D   c1o c2ov   c1ov c2o       c1ov c2ov     c1ov c2ov c1ov c2ov
3-21G 3-21G* 6-31G 6-31G* 6-31G** 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) TZVP cc-pVTZ aug-cc-pVTZ
Moller Plesset perturbation MP2 c1o c2ov   c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov    
MP2=FULL c1o c2ov   c1ov c1ov c1ov c1ov c1ov c1ov c1ov      
ROMP2     c1ov c1ov c1ov c1ov c1ov c1ov c1ov      
MP3       c1ov   c1o            
MP3=FULL       c1ov   c1ov            
MP4       c1ov       c1ov        
B2PLYP                     c1ov  
Configuration interaction CID     c1ov c1ov     c1ov          
CISD     c1ov c1ov     c1ov          
3-21G 3-21G* 6-31G 6-31G* 6-31G** 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) TZVP cc-pVTZ aug-cc-pVTZ
Quadratic configuration interaction QCISD     c1ov c1ov c1ov c1ov c1ov c1ov c1ov      
QCISD(T)       c1ov                
Coupled Cluster CCD     c1ov c1ov c1ov c1ov c1ov c1ov c1ov      
CCSD(T)       c1ov                
CCSD(T)=FULL       c1ov c2o                
3-21G 3-21G* 6-31G 6-31G* 6-31G** 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) TZVP cc-pVTZ aug-cc-pVTZ

Methods with effective core potentials (select basis sets)
CEP-31G CEP-31G* CEP-121G CEP-121G* LANL2DZ SDD
hartree fock HF c1ov   c1ov   c1ov c1ov
density functional B3LYP c1ov   c1ov   c1ov c1ov
Moller Plesset perturbation MP2 c1ov   c1ov   c1ov c1ov
ROMP2 c1ov   c1ov   c1ov c1ov

Single point energy calculations (select basis sets)
aug-cc-pVTZ
Moller Plesset perturbation MP2FC// MP2FC/6-31G* c1e
Coupled Cluster CCSD// MP2FC/6-31G* c1e
CCSD(T)// MP2FC/6-31G* c1e
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.