National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 19April 2018
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 F2+ (flourine diatomic 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
semi-empirical PM3 ov
composite G1 e
G2MP2 e
G4 e

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) 6-311+G(3df,2p) TZVP Def2TZVPP cc-pVDZ cc-pVTZ aug-cc-pVDZ aug-cc-pVTZ cc-pV(T+d)Z
hartree fock HF         ov           ov ov         ov
ROHF         ov                        
density functional LSDA ov     ov ov   ov                   ov
BLYP         ov                       ov
B1B95                                 ov
B3LYP                     ov ov         ov
B3LYPultrafine                               ov  
B3PW91                                 ov
mPW1PW91                                 ov
M06-2X     ov   ov                        
PBEPBE                       ov         ov
PBE1PBE         ov                        
HSEh1PBE   ov     ov ov               ov      
TPSSh         ov ov     ov         ov      
wB97X-D     ov   ov ov   ov     ov   ov ov   ov  
B97D3   ov     ov ov   ov   ov       ov   ov  
STO-3G 3-21G 3-21G* 6-31G 6-31G* 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) 6-311+G(3df,2p) TZVP Def2TZVPP cc-pVDZ cc-pVTZ aug-cc-pVDZ aug-cc-pVTZ cc-pV(T+d)Z
Moller Plesset perturbation MP2         ov   ov       ov ov         ov
MP2=FULL                             ov   ov
MP3           o                      
MP3=FULL         ov ov                      
MP4                           ov      
B2PLYP         ov                 ov      
STO-3G 3-21G 3-21G* 6-31G 6-31G* 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) 6-311+G(3df,2p) TZVP Def2TZVPP cc-pVDZ cc-pVTZ aug-cc-pVDZ aug-cc-pVTZ cc-pV(T+d)Z
Quadratic configuration interaction QCISD                                 ov
QCISD(T)                                 ov
Coupled Cluster CCD                                 ov
CCSD(T)                                 ov
STO-3G 3-21G 3-21G* 6-31G 6-31G* 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) 6-311+G(3df,2p) TZVP Def2TZVPP cc-pVDZ cc-pVTZ aug-cc-pVDZ aug-cc-pVTZ cc-pV(T+d)Z

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