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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
G3MP2 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
hartree fock HF c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov
density functional LSDA c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov  
SVWN   c1ov     c1ov   c1ov        
BLYP c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov  
B1B95 c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov  
B3LYP c1ov c2ov c1ov c2ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov
B3LYPultrafine c1ov c1ov c2ov                  
B3PW91 c1ov c2ov c1ov c2ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov  
mPW1PW91 c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov  
M06-2X         c1ov            
PBEPBE c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov  
HSEh1PBE         c1ov            
Moller Plesset perturbation MP2FC c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov
MP2FU c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov  
MP4 c1ov c1ov     c1ov       c1ov c1ov  
B2PLYP         c1ov   c1ov        
Configuration interaction CID   c1ov     c1ov       c1ov c1ov  
CISD   c1ov     c1ov       c1ov c1ov  
Quadratic configuration interaction QCISD dnf dnf   dnf dnf dnf dnf c1ov c1ov dnf  
QCISD(T)   dnf dnf dnf c1ov   c1ov c1ov c1ov c1ov  
Coupled Cluster CCD c1ov 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 MP2FC 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.