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 CaCO3 (Calcium Carbonate)

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 c1e
G2MP2 c1e
G2 c1e
G3B3 c1e
G3MP2 c1e
G4 c1e
CBS-Q c1e

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
hartree fock HF c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov    
density functional LSDA c1o c1ov c1o c1ov c1o c1o c1ov c1ov c1ov c1ov      
SVWN   c1ov     c1o   c1ov       c1ov    
BLYP c1o c1ov c1o c1ov c1ov c1ov c1o c1ov c1ov c1ov      
B1B95 c1o c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov      
B3LYP c1o c2ov c1o c2ov c1ov c1o c1ov c1ov c1ov c1ov c1ov c1ov c1o    
B3LYPultrafine c1o c1o c2ov                      
B3PW91 c1o c2ov c1o c2ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov      
mPW1PW91 c1o c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov      
M06-2X     c1ov   c1ov                
PBEPBE c1o c1ov c1o c1ov c1ov c1ov c1o c1ov c1ov c1ov      
PBE1PBE         c1ov                
HSEh1PBE   c1ov     c1ov   c1ov           c1ov
TPSSh         c1ov   c1ov     c1ov     c1ov
wB97X-D     c1ov c2ov   c1ov c2ov   c1ov c2ov   c1ov c2ov   c1ov c2ov c1ov c2ov c1ov c2ov
B97D3   c1ov c2ov     c1ov c2ov   c1o c2o   c1ov c2ov        
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
Moller Plesset perturbation MP2 c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov    
MP2=FULL c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov      
MP3             c1o            
MP3=FULL         c1ov   c1ov            
MP4 c1o c1ov     c1ov       c1ov c1ov      
B2PLYP         c1ov               c1ov
Configuration interaction CID   c1ov     c1ov       c1ov c1ov      
CISD   c1ov     c1ov       c1ov c1ov      
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
Quadratic configuration interaction QCISD c1dnf c1dnf   c1dnf c1dnf c1dnf c1dnf c1ov c1ov c1dnf      
QCISD(T)   c1dnf c1dnf c1dnf c1ov   c1ov c1ov c1ov c1ov      
Coupled Cluster CCD c1o c1ov   c1ov c1ov c1ov c1ov c1ov c1ov c1ov      
CCSD   c1ov c1ov c1ov c1ov   c1ov c1ov c1ov c1ov      
CCSD(T)     c1ov c1ov c1ov   c1ov c1ov c1ov c1ov      
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

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
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.