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Completed calculations for Mg(OH)2 (Magnesium dihydroxide)

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 PM3 c1o c2o c3o
composite G1 c2e
G2MP2 c2e
G2 c1e c2e
G3 c1e c2e
G3B3 c1e c2dnf c3e
G4 c2e
CBS-Q c2e c3e

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-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ daug-cc-pVTZ
hartree fock HF c2ov c3o c3ov c3ov c3ov c2ov c3o c3o c3ov c2ov c3ov c3ov c3ov   c3ov c3ov c3ov c3ov c2ov c3o c3ov c3ov c2ov c3ov
density functional LSDA c2ov c3o c3ov c3ov c3ov c2ov c3o c2ov c3o c2ov c3o c2ov c3o c3o c2ov c3o   c3ov c3o c2ov c3o   c2ov c3o c2ov c3o    
BLYP c2ov c3o c3o c2ov c3o c3ov c1o c2ov c3o c2o c3o c2o c3o c3o c3o c2ov c3o   c2ov c3o c2ov c3o c2ov c3o          
B1B95 c2ov c3o   c3ov c3ov c2ov c3o c2ov c3o c2ov c3o c2ov c3o c2ov c3o c2ov c3o   c3o c3o c2ov c3o   c3o c2ov c3o    
B3LYP c2o c3o c3ov c3ov c2o c3ov c2o c3o c2o c3o c2o c3o c2o c3o c2o c3o c3o   c3o c3o c2o c3o c2o c3o c2o c3o c2o c3o c2o c3o  
B3LYPultrafine         c2ov c3o                       c2ov    
B3PW91 c2ov c3o c3ov c3ov c3ov c2ov c3o c2ov c3o c2ov c3o c2ov c3o c2ov c3o c2ov c3o   c2o c3o c2ov c3o c2ov c3o          
mPW1PW91 c2ov c3o c3ov c3ov c3ov c2ov c3o c2ov c3o c2ov c3o c2ov c3o c2ov c3o c3o   c3o c2ov c3o c2ov c3o   c2ov c3o c2ov c3o    
M06-2X c2ov c3o c3ov c3ov c3ov c2ov c3o c2ov c3o c2ov c3ov c2ov c3o c2ov c3ov c2ov c3o c1ov c2o c3o c3ov c3ov c3o   c2ov c3o c2ov c3ov    
PBEPBE c2ov c3o c3o c2ov c3o c3ov c2ov c3o c2ov c3o c3o c2ov c3o c3o c2ov c3o   c2ov c3o c2ov c3o c2ov c3o   c3o c2ov c3o    
PBE1PBE c2ov c3o   c3ov c3ov c2ov c3o c2ov c3o c2ov c3o c2ov c3o c2ov c3o c3o   c3o c2ov c3o c2ov c3o   c2ov c3o c2ov c3o    
HSEh1PBE c2ov c3o c3ov c3ov c3ov c3o c3o c2o c3o c2ov c3o c2ov c3o c3o   c3o c2ov c3o c2ov c3o   c2ov c3o c2ov c3o    
TPSSh         c2ov   c2ov     c1ov c2ov c3o       c2ov          
wB97X-D     c1o c2ov c3ov   c1o c2ov c3o   c1ov c2o c3o   c1o c2ov c3o     c1ov c2ov c3ov c1ov c2o c3o c1o c2ov c3o     c1ov c2ov c3o    
B97D3   c1ov c2o c3ov     c1o c2ov c3o   c1o c2o c3o   c1o c2ov c3o   c1o c3o c1o c2ov c3o   c1ov c2ov c3o     c1o c2o c3o   c1o c2ov c3o
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-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ daug-cc-pVTZ
Moller Plesset perturbation MP2 c2ov c3o c3ov c3ov c3ov c1o c2ov c3o c3o c2ov c3o c1o c2ov c3o c2ov c3o c2ov c3o   c3o c3o c2ov c3o c2ov c3o c2ov c3o c2ov c3o c2ov c3o  
MP2=FULL c2ov c3o c3ov c3ov c3ov c2ov c3o c2ov c3o c3ov c2ov c3o c2ov c3o c3o   c3o c3o c2ov c3o c3o c2ov c3o c2ov c3o c3ov  
MP3         c2ov c3o   c2o                        
MP3=FULL         c2ov   c2ov                        
MP4   c3ov     c2ov c3o       c2o c3o         c2o c3o          
B2PLYP=FULLultrafine         c1o c2ov c3o               c1o c2ov c3o c1o c2ov c3o     c1ov c2dnf c3o    
Configuration interaction CID   c3ov c3ov c3ov c2ov c3o     c2ov c3o                      
CISD   c3ov c3ov c3ov c2ov c3o     c2ov c3o                      
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-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ daug-cc-pVTZ
Quadratic configuration interaction QCISD   c3ov c3ov c3ov c2o c3o c2o c3o c3o c2o c3o c2o c3o c3o   c3o c2o c3o c2o c3o   c2o c3o c2o c3o    
QCISD(T)         c2o c3o             c2o c3o c2o c3o c3o   c2o c3o c2o c3o    
Coupled Cluster CCD   c3ov c3ov c3ov c3o c2o c3o c2o c3o c2o c3o c2o c3o c3o   c3o c2o c3o c2o c3o   c2o c3o c3o    
CCSD         c2o c3o               c2o c3o c2o c3o          
CCSD(T)         c2o c3o             c2o c3o c2o c3o c3o c3o c2o c3o c2o c3o c3o  
CCSD(T)=FULL         c2ov c3o             c2ov c3o c2ov c3o c3o c3o c2ov c3o c3o c3ov  
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-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ daug-cc-pVTZ

Methods with effective core potentials (select basis sets)
CEP-31G CEP-31G* CEP-121G CEP-121G* LANL2DZ SDD cc-pVTZ-PP aug-cc-pVTZ-PP Def2TZVPP
hartree fock HF c3ov c3ov c3ov c3o c2ov c3ov c3ov     c1ov c2ov c3ov
density functional B3LYP c3ov c2o c3o c3ov c3o c3ov c3ov     c1ov c3o
PBEPBE                 c1o c2ov c3o
Moller Plesset perturbation MP2 c3ov c2ov c3o c3ov c2ov c3o c3ov c3ov     c1ov c3o
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.