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III.F.2.

Completed calculations for CaH2 (Calcium Hydride)

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
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) 6-311+G(3df,2p) TZVP cc-pVTZ
hartree fock HF c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov  
density functional LSDA c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1o c2ov c1o c2ov c1ov c1o    
BLYP c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1o c2ov c1o c2ov c1ov c1o c2ov    
B1B95 c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1o c2ov c1o c2ov c1ov      
B3LYP c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1o c2ov c1o c2ov c1ov c1o c2ov c1ov  
B3LYPultrafine         c1ov c2ov     c2ov     c1o c2ov    
B3PW91 c1ov c1ov c1ov c1ov c1ov c2ov c1ov c1ov c2ov c1o c2ov c1o c2ov c1ov c1o c2ov    
mPW1PW91 c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1o c2ov c1o c2ov c1ov c1o c2ov    
PBEPBE c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1o c2ov c1o c2ov c1ov c1o c2ov    
PBE1PBE         c1ov                
TPSSh         c1ov   c1ov            
Moller Plesset perturbation MP2 c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov c2o c1ov   c1ov  
MP2=FULL c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov      
MP3         c1ov   c1o            
MP3=FULL         c1ov   c1ov            
MP4   c1ov     c1ov       c1ov        
B2PLYP                         c1o
Configuration interaction CID   c1ov c1ov c1ov c1ov     c1ov          
CISD   c1ov c1ov c1ov c1ov     c1ov          
Quadratic configuration interaction QCISD   c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov      
QCISD(T)         c1ov                
Coupled Cluster CCD   c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov      
CCSD         c1ov                
CCSD(T)         c1ov           c1ov c2ov   c1ov c2ov
CCSD(T)=FULL         c1ov               c1ov c2ov

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 c1o c2ov
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.