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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 s1ov s3ov
PM3 s1ov s3ov
composite G1 s1e s3e
G2MP2 s1e s3e
G2 s1e s3e
G3 s1e s3e
G3B3 s1e s3e
G3MP2 s1e
G4 s1e s3e
CBS-Q s1e 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) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pV(T+d)Z
hartree fock HF s1ov s3ov s1ov s3ov s1ov s3ov s1ov s3ov s1ov s2ov s3ov s1ov s3ov s1ov s3ov s1ov s3ov s1ov s3ov s1ov s3ov s1ov s3ov s1ov s3ov s1ov s3ov s1ov s3ov s1ov s3ov s1ov s3ov s1ov s3ov s1ov s3ov
ROHF         s1ov                          
density functional LSDA s3ov s3ov s3ov s3ov s3ov s3ov s3ov s3ov s3ov s3ov   s3ov s3ov   s3ov s3ov   s3ov
SVWN   s1ov s3ov     s1ov s3o   s1ov s3ov                      
BLYP s1ov s3ov s1ov s3ov s1ov s3ov s1ov s3ov s1ov s3ov s1ov s3ov s1ov s3ov s1ov s3ov s1ov s3ov s1ov s3ov   s1ov s3ov s1ov s3ov         s1ov s3ov
B1B95 s3ov s1ov s3ov s1ov s3ov s1ov s3ov s1ov s3ov s1ov s3ov s1ov s3ov s1ov s3ov s3ov s3ov   s3ov s1ov s3ov s1ov s3ov s1ov s3ov s1o s3ov s1ov s3ov s1ov s3ov
B3LYP s1ov s3ov s1ov s3ov s1ov s3ov s1ov s3ov s1ov s3ov s1ov s3ov s1ov s3ov s1ov s3ov s1ov s3ov s1ov s3ov s1ov s3ov s1ov s3ov s1ov s3ov s1ov s3ov s1ov s3ov s1ov s3ov s1ov s3ov s1ov s3ov
B3LYPultrafine         s1ov s3ov                     s1ov s3ov    
B3PW91 s1ov s3ov s1ov s3ov s1ov s3ov s1ov s3ov s1ov s3ov s1ov s3ov s1ov s3ov s1ov s3ov s1ov s3ov s1ov s3ov   s1ov s3ov s1ov s3ov         s1ov s3ov
mPW1PW91 s1ov s3ov s1ov s3ov s1ov s3ov s1ov s3ov s1ov s3ov s1ov s3ov s1ov s3ov s1ov s3ov s1ov s3ov s1ov s3ov   s1ov s3ov s1ov s3ov         s1ov s3ov
M06-2X         s1ov s3ov                          
PBEPBE s1ov s3ov s1ov s3ov s1ov s3ov s1ov s3ov s1ov s3ov s1ov s3ov s1ov s3ov s1ov s3ov s1ov s3ov s1ov s3ov   s1ov s3ov s1ov s3ov s1ov s3ov s3ov s3ov s1ov s3ov s1ov s3ov
PBE1PBE         s1ov s3ov                          
HSEh1PBE         s1ov                          
TPSSh         s1ov s2ov s3ov   s1ov s2ov s3ov                      
Moller Plesset perturbation MP2 s1ov s3ov s1ov s3ov s1ov s3ov s1ov s3ov s1ov s3ov s1ov s3ov s1ov s3ov s1ov s3ov s1ov s3ov s1ov s3ov s1ov s3ov s1ov s3ov s1ov s3ov s1ov s3ov s1ov s3ov s1ov s3ov s1ov s3ov s1ov s3ov
MP2=FULL s1ov s3ov s1ov s3ov s1ov s3ov s1ov s3ov s1ov s3ov s1ov s3ov s1ov s3ov s1ov s3ov s1ov s3ov s1ov s3ov   s1ov s3ov s1ov s3ov s1ov s3ov s1ov s3ov s3ov s1ov s3ov s1ov s3ov
MP3         s1ov s3ov   s1o s2o s3o                      
MP3=FULL         s1ov s2ov s3ov   s1ov s2ov s3ov                      
MP4   s1ov s3ov     s1ov s3ov       s1ov s3ov       s1ov          
B2PLYP         s1ov s2ov               s1ov s2ov s3ov          
Configuration interaction CID   s1ov s3ov s1ov s3ov s1ov s3ov s1ov s3ov     s1ov s3ov                    
CISD   s1ov s3ov s1ov s3ov s1ov s3ov s1ov s3ov     s1ov s3ov                    
Quadratic configuration interaction QCISD   s1ov s3ov s1ov s3ov s1ov s3ov s1ov s3ov s1ov s3ov s1ov s3ov s1ov s3ov s1ov s3ov s1ov s3ov   s1ov s3ov s1ov s3ov         s1ov s3ov
QCISD(T)         s1ov s3ov             s1ov s3ov s1ov s3ov   s3ov s1ov s3ov   s1ov s3ov
Coupled Cluster CCD   s1ov s3ov s1ov s3ov s1ov s3ov s1ov s3ov s1ov s3ov s1ov s3ov s1ov s3ov s1ov s3ov s1ov s3ov   s1ov s3ov s1ov s3ov   s3ov s1ov s3ov   s1ov s3ov
CCSD         s1ov                          
CCSD(T)         s1ov s3ov             s1ov s3ov s1ov s3ov s1ov s3ov s3ov s1ov s3ov s1ov s3ov s1ov s3ov
CCSD(T)=FULL         s1ov s3ov                 s1ov s3ov     s1ov s3ov  

Methods with effective core potentials (select basis sets)
CEP-31G CEP-31G* CEP-121G CEP-121G* LANL2DZ SDD
hartree fock HF s1ov s3ov s1ov s3ov s1ov s3ov s1ov s3ov s1ov s3ov s1ov s3ov
density functional B3LYP s1ov s3ov s1ov s3ov s1ov s3ov s1ov s3ov s1ov s3ov s1ov s3ov
Moller Plesset perturbation MP2 s1ov s3ov s1ov s3ov s1ov s3ov s1ov s3ov s1ov s3ov s1ov 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.