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 AlN+ (aluminum mononitride cation)

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
G4 s1e

Methods with standard basis sets
3-21G 3-21G* 6-31G* 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) TZVP cc-pVDZ cc-pVTZ aug-cc-pVTZ
hartree fock HF     s1ov         s1ov      
ROHF     s1ov                
density functional SVWN s1ov   s1ov s1ov       s1ov      
BLYP     s1ov                
B3LYP               s1ov      
B3LYPultrafine                     s1ov
M06-2X   s1ov s1ov                
PBE1PBE     s1ov                
HSEh1PBE s1ov   s1o s1ov           s1ov  
TPSSh     s1ov s1ov     s1ov     s1ov  
wB97X-D   s1ov s1ov s1ov   s1ov   s1ov s1ov s1ov s1ov
B97D3 s1ov   s1ov s1o   s1ov         s1ov
3-21G 3-21G* 6-31G* 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) TZVP cc-pVDZ cc-pVTZ aug-cc-pVTZ
Moller Plesset perturbation MP2     s1ov   s1ov     s1ov      
MP3       s1o              
MP3=FULL     s1ov s1ov              
MP4                   s1ov  
B2PLYP     s1ov             s1ov  
3-21G 3-21G* 6-31G* 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) TZVP cc-pVDZ cc-pVTZ aug-cc-pVTZ

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