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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-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          
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              
PBEPBE c1o c1ov c1o c1ov c1ov c1ov c1o c1ov c1ov c1ov    
PBE1PBE         c1ov              
HSEh1PBE         c1ov              
TPSSh         c1ov   c1ov          
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    
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    

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.