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III.F.2.

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
composite G1 c2e
G2MP2 c2e
G2 c2e
G3 c2e
G3B3 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) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ
hartree fock HF c2ov c3o c2dnf c3ov c2dnf c3ov c2dnf c3ov c2ov c3o c2dnf c3o c2dnf c3ov c2ov c3ov c2dnf c3ov c2dnf c3ov c2dnf c3ov c2dnf c3ov c2dnf c3ov c2dnf c3ov c2ov c3o c2dnf c3ov c2dnf c3ov
density functional LSDA c2ov c3o c2dnf c3ov c2dnf c3ov c2dnf c3ov c2ov c3o c2ov c3o c2ov c3o c2ov c3o c2dnf c3o c2ov c3o c2dnf c3ov c2dnf c3o c2ov c3o   c2ov c3o c2ov c3o  
SVWN   c2dnf c3ov     c2ov c3o c2ov c3o c2ov c3o c2ov c3o c2dnf c3o c2ov c3o   c2dnf c3o c2ov c3o   c2ov c3o c2ov c3o  
BLYP c2ov c3o c2dnf c3o c2ov c3o c2dnf c3ov c2dnf c3o c2ov c3o c2ov c3o c2dnf c3o c2dnf c3o c2ov c3o c2ov c3o c2ov c3o c2ov c3o        
B1B95 c2ov c3o c2dnf c3ov c2dnf c3ov c2dnf c3ov c2ov c3o c2ov c3o c2ov c3o c2ov c3o c2ov c3o c2ov c3o c2dnf c3o c2dnf c3o c2ov c3o   c2dnf c3o c2ov c3o  
B3LYP c2ov c3o c2dnf c3ov c2dnf c3ov c2ov c3ov c2ov c3o c2ov c3o c2ov c3o c2ov c3o c2ov c3o c2dnf c3o c2dnf c3o c2dnf c3o c2ov c3o c2ov c3o c2ov c3o c2ov c3o c2ov c3o
B3LYPultrafine         c2ov c3o                     c2ov  
B3PW91 c2ov c3o c2dnf c3ov c2dnf c3ov c2dnf c3ov c2ov c3o c2ov c3o c2ov c3o c2ov c3o c2ov c3o c2ov c3o c2o c3o c2ov c3o c2ov c3o        
mPW1PW91 c2ov c3o c2dnf c3ov c2dnf c3ov c2dnf c3ov c2ov c3o c2ov c3o c2ov c3o c2ov c3o c2ov c3o c2dnf c3o c2dnf c3o c2ov c3o c2ov c3o   c2ov c3o c2ov c3o  
M06-2X c2ov c3o c2dnf c3ov c2dnf c3ov c2dnf c3ov c2ov c3o c2ov c3o c2ov c3ov c2ov c3o c2ov c3ov c2ov c3o c2dnf c3ov c2dnf c3ov c2dnf c3o   c2ov c3o c2ov c3ov  
PBEPBE c2ov c3o c2dnf c3o c2ov c3o c2dnf c3ov c2ov c3o c2ov c3o c2dnf c3o c2ov c3o c2dnf c3o c2ov c3o c2ov c3o c2ov c3o c2ov c3o   c2dnf c3o c2ov c3o  
PBE1PBE c2ov c3o c2dnf c3ov c2dnf c3ov c2dnf c3ov c2ov c3o c2ov c3o c2ov c3o c2ov c3o c2ov c3o c2dnf c3o c2dnf c3o c2ov c3o c2ov c3o   c2ov c3o c2ov c3o  
HSEh1PBE c2ov c3o c2dnf c3ov c2dnf c3ov c2dnf c3ov c2dnf c3o c2dnf c3o c2ov c3o c2ov c3o c2ov c3o c2dnf c3o c2dnf c3o c2ov c3o c2ov c3o   c2ov c3o c2ov c3o  
TPSSh         c2ov   c2ov           c2ov        
Moller Plesset perturbation MP2 c2ov c3o c2dnf c3ov c2dnf c3ov c2dnf c3ov c2ov c3o c2dnf c3o c2ov c3o c2ov c3o c2ov c3o c2ov c3o c2dnf c3o c2dnf c3o c2ov c3o c2ov c3o c2ov c3o c2ov c3o c2ov c3o
MP2=FULL c2ov c3o c2dnf c3ov c2dnf c3ov c2dnf c3ov c2ov c3o c2ov c3o c2dnf c3ov c2ov c3o c2ov c3o c2dnf c3o c2dnf c3o c2dnf c3o c2ov c3o c2dnf c3o c2ov c3o c2ov c3o c2dnf c3ov
MP3         c2ov c3o   c2o                    
MP3=FULL         c2ov   c2ov                    
MP4   c2dnfv c3ov     c2ov c3o       c2ov c3o       c2ov c3o        
Configuration interaction CID   c2dnf c3ov c2dnf c3ov c2dnf c3ov c2ov c3o     c2ov c3o                  
CISD   c2dnf c3ov c2dnf c3ov c2dnf c3ov c2ov c3o     c2ov c3o                  
Quadratic configuration interaction QCISD   c2dnf c3ov c2dnf c3ov c2dnf c3ov c2ov c3o c2ov c3o c2dnf c3o c2ov c3o c2ov c3o c2dnf c3o c2dnf c3o c2ov c3o c2ov c3o   c2ov c3o c2ov c3o  
QCISD(T)         c2ov c3o           c2ov c3o c2ov c3o c2dnf c3o   c2ov c3o c2ov c3o  
Coupled Cluster CCD   c2dnf c3ov c2dnf c3ov c2dnf c3ov c2dnf c3o c2ov c3o c2ov c3o c2ov c3o c2ov c3o c2dnf c3o c2dnf c3o c2ov c3o c2ov c3o   c2ov c3o c2dnf c3o  
CCSD         c2ov c3o             c2ov c3o c2ov c3o        
CCSD(T)         c2ov c3o           c2ov c3o c2ov c3o c2dnf c3o c2dnf c3o c2ov c3o c2ov c3o c2dnf c3o
CCSD(T)=FULL         c2ov c3o           c2ov c3o c2ov c3o c2dnf c3o c2dnf c3o c2ov c3o c2dnf c3o c3ov

Methods with effective core potentials (select basis sets)
CEP-31G CEP-31G* CEP-121G CEP-121G* LANL2DZ SDD
hartree fock HF c2dnf c3ov c2dnf c3ov c2dnf c3ov c2dnf c3o c2ov c3ov c2dnf c3ov
density functional B3LYP c2dnf c3ov c2ov c3o c2dnf c3ov c2dnf c3o c2dnf c3ov c2dnf c3ov
Moller Plesset perturbation MP2 c2dnf c3ov c2ov c3o c2dnf c3ov c2ov c3o c2dnf c3ov c2dnf c3ov
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.