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 Mg2 (Magnesium diatomic)

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  
density functional LSDA ov ov ov ov ov ov ov ov ov ov   ov ov ov   ov ov   ov
SVWN   ov     ov ov ov ov ov ov   ov ov ov   ov ov    
BLYP ov ov ov ov ov ov ov ov ov ov   dnf ov ov   ov      
B1B95 ov ov ov 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 ov ov ov  
B3LYPultrafine         ov             ov ov ov   ov ov    
B3PW91 ov ov ov ov ov ov ov ov ov ov   ov ov ov   ov      
mPW1PW91 ov ov ov ov ov ov ov ov ov ov   ov ov ov   ov ov   ov
M06-2X ov ov ov ov ov ov ov ov ov ov   ov ov ov   ov ov    
PBEPBE ov ov ov ov ov ov ov ov ov ov ov ov ov ov   ov ov   ov
PBEPBEultrafine         ov             ov ov ov   ov ov    
PBE1PBE ov ov ov ov ov ov ov ov ov ov   ov ov ov   ov ov    
HSEh1PBE ov ov ov ov ov ov o ov ov ov   ov ov ov   ov ov    
TPSSh   ov ov ov ov ov ov ov   ov   ov ov ov   ov ov    
wB97X-D     ov   ov   ov   ov     ov ov ov     ov    
B97D3   ov     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 ov ov ov ov ov ov   ov ov ov ov ov ov ov ov
MP2=FULL ov ov ov ov ov ov ov ov ov ov   ov ov ov ov ov ov ov  
MP3         ov   ov         ov ov ov          
MP3=FULL         ov   ov         ov ov ov          
MP4   ov     ov     ov ov     ov ov ov   ov ov    
MP4=FULL   ov     ov       ov       ov ov   ov ov    
B2PLYP         ov                 ov          
Configuration interaction CID   ov ov ov ov     ov                      
CISD   ov ov ov ov o   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 ov ov ov ov ov ov ov   ov ov ov   ov ov   ov
QCISD(T)         ov     ov       ov ov ov   ov ov    
Coupled Cluster CCD   ov ov ov ov ov ov ov ov ov   ov ov ov ov ov ov ov  
CCSD         ov     ov       ov ov ov ov ov ov ov  
CCSD=FULL         ov             ov ov ov ov ov ov ov  
CCSD(T)         ov ov   ov     ov ov ov ov ov ov ov ov ov
CCSD(T)=FULL         ov             ov 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   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(T)// B3LYP/6-31G* e   e      
CCSD(T)//B3LYP/6-31G(2df,p)     e     e
CCSD// MP2FC/6-31G* e          
CCSD(T)// MP2FC/6-31G* e     e e  
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.