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 OH+ (hydoxyl 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 AM1 s3ov
PM3 s1ov s2o s3ov
composite G1 s1e s3e
G2MP2 s1e s3e
G2 s3e
G3 s3e
G3B3 s3e
G4 s1e s3e
CBS-Q s3e

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 Def2TZVPP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pV(T+d)Z
hartree fock HF s3ov s3ov s3ov s3ov s1ov s2ov s3ov s3ov s3ov s3ov s3ov s3ov   s1ov s3ov s1ov s2ov s3ov s3ov s3ov s3ov s3ov s3ov s3ov s1ov s3ov
ROHF         s1ov                              
density functional LSDA s3ov s3ov s3ov s3ov s3ov s3ov s3ov s3ov s3ov s3ov       s3ov s3ov   s3ov s3ov   s3ov
BLYP s3ov s3ov s3ov s3ov s1ov s2ov s3ov s3ov s3ov s3ov s3ov s3ov       s3ov s3ov         s1ov s3ov
B1B95 s3ov s3ov s3ov s3ov s3ov s3ov s3ov s3ov s3ov s3ov       s3ov s3ov s3ov s3ov s3ov s3ov s1ov s3ov
B3LYP s3ov s3ov s3ov s3ov s3ov s3ov s3ov s3ov s3ov s3ov   s1ov s3ov s1ov s2ov s3ov s3ov s3ov s3ov s3ov s3ov s3ov s1ov s3ov
B3LYPultrafine         s3ov                         s1ov s3ov    
B3PW91 s3ov s3ov s3ov s3ov s3ov s3ov s3ov s3ov s3ov s3ov       s3ov s3ov         s1ov s3ov
mPW1PW91 s3ov s3ov s3ov s3ov s3ov s3ov s3ov s3ov s3ov s3ov       s3ov s3ov         s1ov s3ov
M06-2X     s1ov s2ov s3ov   s1ov s3ov                              
PBEPBE s3ov s3ov s3ov s3ov s3ov s3ov s3ov s3ov s3ov s3ov     s1ov s2ov s3ov s3ov s3ov s3ov s3ov s3ov s3ov s1ov s3ov
PBE1PBE         s1ov s3ov                              
HSEh1PBE   s1ov     s1ov   s1ov               s1ov          
TPSSh         s1ov s2ov s3ov   s1ov s2ov s3ov     s1ov s3ov         s1ov s2ov s3ov          
wB97X-D     s1ov s2ov s3ov   s1ov s2ov s3ov   s1ov s2ov s3ov   s1ov s2ov s3ov     s1ov s2ov s3ov   s1ov s2ov s3ov s1ov s2ov s3ov     s1ov s2ov s3ov    
B97D3   s1ov s2ov s3ov     s1ov s2ov s3ov   s1ov s2ov s3ov   s1ov s2ov s3ov   s1ov s2ov s3ov       s1ov s2ov s3ov     s1ov s2ov s3ov    
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 Def2TZVPP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pV(T+d)Z
Moller Plesset perturbation MP2 s3ov s3ov s3ov s3ov s1ov s3ov s3ov s3ov s1ov s3ov s3ov s3ov   s1ov s3ov s1ov s2ov s3ov s3ov s3ov s3ov s3ov s3ov s3ov s1ov s3ov
MP2=FULL s3ov s3ov s3ov s3ov s3ov s3ov s3ov s3ov s3ov s3ov       s3ov s3ov s3ov s3ov s1ov s2ov s3ov s3ov s1ov s3ov
MP3         s3ov   s1o s2o s3o                          
MP3=FULL         s1ov s2ov s3ov   s1ov s2ov s3ov                          
MP4   s3ov     s3ov       s3ov           s1ov          
B2PLYP         s1ov s2ov                   s1ov s2ov s3ov          
Configuration interaction CID   s3ov s3ov s3ov s3ov     s3ov                        
CISD   s3ov s3ov s3ov s3ov     s3ov                        
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 Def2TZVPP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pV(T+d)Z
Quadratic configuration interaction QCISD   s3ov s3ov s3ov s3ov s3ov s3ov s3ov s3ov s3ov       s3ov s3ov         s1ov s3ov
QCISD(T)         s3ov                 s3ov s3ov   s3ov s3ov   s1ov s3ov
Coupled Cluster CCD   s3ov s3ov s3ov s3ov s3ov s3ov s3ov s3ov s3ov       s3ov s3ov   s3ov s3ov   s1ov s3ov
CCSD(T)         s3ov                 s3ov s3ov s3ov s3ov s3ov s3ov s1ov s3ov
CCSD(T)=FULL         s3ov                     s3ov     s3ov  
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 Def2TZVPP 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)
daug-cc-pVDZ daug-cc-pVTZ daug-cc-pVQZ Sadlej_pVTZ CEP-31G CEP-31G* CEP-121G CEP-121G* LANL2DZ SDD
hartree fock HF         s3ov s3ov s3ov s3ov s3ov s3ov
density functional B3LYP         s3ov s3ov s3ov s3ov s3ov s3ov
Moller Plesset perturbation MP2         s3ov s3ov s3ov s3ov s3ov s3ov

Single point energy calculations (select basis sets)
cc-pVTZ aug-cc-pVTZ cc-pV(T+d)Z
Moller Plesset perturbation MP2FC// B3LYP/6-31G* s1e    
MP2FC// MP2FC/6-31G*   s3e  
Coupled Cluster CCSD(T)// B3LYP/6-31G* s1e    
CCSD(T)//B3LYP/6-31G(2df,p) s1e   s1e
CCSD// MP2FC/6-31G*   s3e  
CCSD(T)// MP2FC/6-31G*   s3e  
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.