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 Al- (Aluminum atom anion)

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 s1e
G2MP2 s1e
G3MP2 s1e
G4 s1e

Methods with standard basis sets
STO-3G 3-21G 3-21G* 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         s1o s2o         s1o s2o            
density functional LSDA s1o s1o s1o s1o                        
SVWN                   s1o s2o            
BLYP         s1o s2o                      
B3LYP                   s1o s2o            
B3LYPultrafine                             s1o s2o  
M06-2X     s1o s2o                          
PBE1PBE         s1o s2o                      
TPSSh         s1o s2o s1o s2o     s1o s2o     s1o s2o        
wB97X-D     s1o s2o   s1o s2o s1o s2o   s1o s2o   s1o s2o s1o s2o s1o s2o     s1o s2o  
B97D3   s1o s2o     s1o s2o s1o s2o   s1o s2o             s1o s2o  
STO-3G 3-21G 3-21G* 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
Moller Plesset perturbation MP2         s1o s2o   s1o s2o     s1o s2o            
MP2=FULL                             s1o s2o  
MP3           s1o s2o                    
MP3=FULL         s1o s2o s1o s2o                    
MP4                             s1o  
B2PLYP                       s1o s2o        
Quadratic configuration interaction QCISD(T)=FULL         s2o s2o         s2o s2o s2o s2o s2o s2o
STO-3G 3-21G 3-21G* 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

Single point energy calculations (select basis sets)
cc-pVDZ cc-pVTZ aug-cc-pVDZ aug-cc-pVTZ
Moller Plesset perturbation MP2FC// HF/6-31G* s1e s1e s1e s1e
MP2FC// MP2FC/6-31G*       s1e
Coupled Cluster CCSD(T)// HF/6-31G* s1e s1e s1e s1e
CCSD(T)// B3LYP/6-31G*   s1e    
CCSD(T)// MP2FC/6-31G*       s1e
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.