National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 18October 2016
NIST Standard Reference Database 101
IIntroduction
IIExperimental data
IIICalculated data
IVData comparisons
VCost comparisons
VIInput and output files
VIITutorials and Units
VIIILinks to other sites
IXFeedback
XOlder CCCBDB versions
XIIGeometries
XIII Vibrations
XIVReaction data
XVEntropy data
XVIBibliographic data
XVIIIon data
XVIIIBad calculations
XIXIndex of properties
XXH-bond dimers
XXIOddities

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III.F.2.

Completed calculations for MgOH (magnesium hydroxide)

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 AM1 ov
PM3 ov
composite G1 e
G2MP2 e
G2 e
G3 e
G3B3 e
G3MP2 e
G4 e
CBS-Q e

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 cc-pV(T+d)Z
hartree fock HF ov ov ov ov ov ov ov ov ov ov ov ov ov ov ov   ov ov ov
ROHF   ov ov   ov ov ov ov                      
density functional LSDA ov ov ov ov ov ov ov ov ov ov     ov ov   ov     ov
SVWN   ov     ov   o         o              
BLYP ov ov ov ov o ov ov ov ov ov           ov      
B1B95 ov ov ov ov ov ov ov ov ov ov     ov ov         ov
B3LYP ov ov ov ov ov ov ov ov ov ov ov ov ov       ov ov  
B3LYPultrafine         ov                       ov    
B3PW91 ov o ov ov ov ov ov ov ov             ov      
mPW1PW91 ov ov ov ov ov ov ov ov ov ov       ov   ov     ov
M06-2X     o   ov                            
PBEPBE ov ov     ov ov ov ov ov ov ov   ov ov         ov
PBEPBEultrafine         ov                            
PBE1PBE         ov                            
HSEh1PBE   o     ov   ov             ov          
TPSSh         ov   ov     o       ov          
wB97X-D     ov   o   ov   ov     ov ov ov     ov    
B97D3   o     ov   o   ov               ov    
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 cc-pV(T+d)Z
Moller Plesset perturbation MP2 ov ov ov ov o ov ov ov ov ov   ov ov ov     ov   ov
MP2=FULL ov ov     ov o ov ov ov             ov      
PMP2         o   o                        
MP3         ov   ov                        
MP3=FULL         ov   ov                        
MP4         ov     ov           ov          
B2PLYP         ov   ov             ov          
B2PLYP=FULL   ov     o   o                        
B2PLYP=FULLultrafine         ov                            
Configuration interaction CID         ov     ov                      
CISD         ov ov                          
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 cc-pV(T+d)Z
Quadratic configuration interaction QCISD   ov     ov o o ov         ov ov         ov
QCISD(T)         ov     ov                      
Coupled Cluster CCD         ov     ov                      
CCSD         ov     ov                      
CCSD(T)         ov ov   ov           ov         ov
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 cc-pV(T+d)Z

Methods with effective core potentials (select basis sets)
CEP-31G CEP-31G* CEP-121G CEP-121G* LANL2DZ SDD
hartree fock HF ov ov ov ov ov ov
density functional B1B95 ov ov        
B3LYP ov ov ov ov ov ov
Moller Plesset perturbation MP2 ov ov ov ov ov ov

Single point energy calculations (select basis sets)
6-311+G(3df,2p) cc-pVDZ cc-pVTZ aug-cc-pVDZ aug-cc-pVTZ cc-pV(T+d)Z
Moller Plesset perturbation MP2FC// HF/6-31G* e   e     e
MP2FC// B3LYP/6-31G* e e e     e
MP2FC// MP2FC/6-31G* e   e e e e
MP4// HF/6-31G* e   e     e
MP4// B3LYP/6-31G*   e e     e
MP4// MP2/6-31G* e   e     e
Coupled Cluster CCSD// HF/6-31G* e          
CCSD(T)// HF/6-31G* e          
CCSD// B3LYP/6-31G* e          
CCSD(T)// B3LYP/6-31G* e   e      
CCSD(T)//B3LYP/6-31G(2df,p)     e     e
CCSD// MP2FC/6-31G* e     e e  
CCSD(T)// MP2FC/6-31G* e     e e  

Barriers to internal rotation or inversion


Methods with predefined basis sets

Methods with standard basis sets
6-31G* 6-31+G** cc-pVTZ
hartree fock HF s1c1t1 s1c1t1 s1c1t1
density functional B3LYP s1c1t1 s1c1t1 s1c1t1
6-31G* 6-31+G** cc-pVTZ
Moller Plesset perturbation MP2 s1c1t1 s1c1t1 s1c1t1
Coupled Cluster CCSD(T)     s1c1t1
6-31G* 6-31+G** cc-pVTZ
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.