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Completed calculations for HO2+ (Hydroperoxy 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 s2c1ov s1c2o
composite G1 s1c1e s2c1e
G2MP2 s1c1e s2c1e
G2 s1c1e s2c1e
G3 s1c1e s2c1e
G3B3 s1c1e s2c1e
G4 s1c1e s2c1e
CBS-Q s1c1e s2c1e

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 cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ daug-cc-pVTZ
hartree fock HF s1c1ov s2c1ov s2c1ov s1c2o s1c1dnf s2c1ov s1c2o s1c1ov s2c1ov s1c1ov s2c1ov s1c1ov s2c1ov s1c1ov s2c1ov s1c1ov s2c1ov s1c1ov s2c1ov s1c1ov s2c1ov   s1c1ov s1c1ov s2c1ov s1c1ov s2c1ov s1c1ov s2c1ov s1c1ov s2c1ov s1c1ov s2c1ov s1c1ov s2c1ov s1c1ov s2c1ov s1c2o
ROHF s2c1ov s1c1ov s2c1ov s1c2o s1c1ov s2c1ov s1c2o s1c1ov s2c1ov s1c1ov s2c1ov s1c1ov s2c1ov s1c1ov s2c1ov s1c1ov s2c1ov s1c1ov s2c1ov s2c1ov   s1c1ov s1c1ov s2c1ov s1c1ov s2c1ov s1c1ov s2c1ov s1c1ov s2c1ov s1c1ov s2c1ov s1c1ov s2c1ov  
density functional LSDA s1c1ov s2c1ov s1c1ov s2c1ov s1c1ov s2c1ov s1c1ov s2c1ov s1c1ov s2c1ov s1c1ov s2c1ov s1c1ov s2c1ov s1c1ov s2c1ov s1c1ov s2c1ov s1c1ov s2c1ov   s1c1ov s1c1ov s2c1ov s1c1ov s2c1ov s2c1ov s1c1ov s2c1ov s1c1ov s2c1ov s2c1ov  
BLYP s1c1ov s2c1ov s1c1ov s2c1ov s1c1ov s2c1ov s1c1ov s2c1ov s1c1ov s2c1ov s1c2o s1c1ov s2c1ov s1c1ov s2c1ov s1c1ov s2c1ov s1c1ov s2c1ov s1c1ov s2c1ov   s1c1ov s1c1ov s2c1ov s1c1ov s2c1ov   s1c1ov s1c1ov    
B1B95 s1c1ov s2c1ov s1c1ov s2c1ov s1c1ov s2c1ov s1c1ov s2c1ov s1c1ov s2c1ov s1c1ov s2c1ov s1c1ov s2c1ov s1c1ov s2c1ov s1c1ov s2c1ov s1c1ov s2c1ov   s1c1ov s1c1ov s2c1ov s1c1ov s2c1ov s2c1ov s1c1ov s2c1ov s1c1ov s2c1ov s2c1ov  
B3LYP s1c1ov s2c1ov s1c1ov s2c1ov s1c1ov s2c1ov s1c1ov s2c1ov s1c1ov s2c1ov s1c1ov s2c1ov s1c1ov s2c1ov s1c1ov s2c1ov s1c1ov s2c1ov s1c1ov s2c1ov   s1c1ov s1c1ov s2c1ov s1c1ov s2c1ov s1c1ov s2c1ov s1c1ov s2c1ov s1c1ov s2c1ov s1c1ov s2c1ov  
B3LYPultrafine   s1c1ov     s1c1ov s2c1ov s1c1ov s1c1ov s1c1ov       s1c1ov s1c1ov s1c1ov   s1c1ov s1c1ov s2c1ov    
B3PW91 s1c1ov s2c1ov s1c1ov s2c1ov s1c1ov s2c1ov s1c1ov s2c1ov s1c1ov s2c1ov s1c1ov s2c1ov s1c1ov s2c1ov s1c1ov s2c1ov s1c1ov s2c1ov s1c1ov s2c1ov   s1c1ov s1c1ov s2c1ov s1c1ov s2c1ov   s1c1ov s1c1ov    
mPW1PW91 s1c1ov s2c1ov s1c1ov s2c1ov s1c1ov s2c1ov s1c1ov s2c1ov s1c1ov s2c1ov s1c1ov s2c1ov s1c1ov s2c1ov s1c1ov s2c1ov s1c1ov s2c1ov s1c1ov s2c1ov   s1c1ov s1c1ov s2c1ov s1c1ov s2c1ov   s1c1ov s1c1ov    
M06-2X s1c1ov s1c1ov s1c1ov s2c1ov s1c2o s1c1ov s1c1ov s1c1ov s1c1ov s1c1ov s1c1ov s1c1ov s1c1ov s2c1ov s1c2o s1c1ov s1c1ov s1c1ov   s1c1ov s1c1ov    
PBEPBE s1c1ov s2c1ov s1c1ov s2c1ov s1c1ov s2c1ov s1c1ov s2c1ov s1c1ov s2c1ov s1c1ov s2c1ov s1c1ov s1c1ov s2c1ov s1c1ov s2c1ov s1c1ov s2c1ov   s1c1ov s1c1ov s2c1ov s1c1ov s2c1ov s2c1ov s1c1ov s1c1ov s2c1ov  
PBEPBEultrafine   s1c1ov     s1c1ov s1c1ov s1c1ov s1c1ov       s1c1ov s1c1ov s1c1ov   s1c1ov s1c1ov    
PBE1PBE s1c1ov s1c1ov s1c1ov s1c1ov s1c1ov s1c1ov s1c1ov s1c1ov s1c1ov s1c1ov   s1c1ov s1c1ov s1c1ov   s1c1ov s1c1ov    
HSEh1PBE s1c1ov s1c1ov s1c1ov s1c1ov s1c1ov s1c1ov s1c1ov s1c1ov s1c1ov s1c1ov   s1c1ov s1c1ov s1c1ov   s1c1ov s1c1ov    
TPSSh s1c1ov s1c1ov s1c1ov s1c1ov s1c1ov s2c1ov s1c1ov s1c1ov s2c1ov s1c1ov s1c1ov s1c1ov s2c1ov s1c2o   s1c1ov s1c1ov s1c1ov s2c1ov s1c1ov s1c1ov s1c1ov s1c1ov  
wB97X-D s1c1ov s1c1ov s1c1ov s2c1ov s1c2o s1c1ov s1c1ov s2c1ov s1c2o s1c1ov s1c1ov s2c1ov s1c2o s1c1ov s1c1ov s2c1ov s1c2o s1c1ov   s1c1ov s2c1ov s1c2o s1c1ov s2c1ov s1c2o s1c1ov s2c1ov s1c2o s1c1ov s1c1ov s1c1ov s2c1ov s1c2o s1c1ov  
B97D3 s1c1ov s1c1ov s2c1ov s1c2o s1c1ov s1c1ov s1c1ov s2c1ov s1c2o s1c1ov s1c1ov s2c1ov s1c2o s1c1ov s1c1ov s2c1ov s1c2o s1c1ov s1c1ov s2c1ov s1c2o s1c1ov s2c1ov s1c2o s1c1ov s1c1ov s2c1ov s1c2o s1c1ov s1c1ov s1c1ov s2c1ov s1c2o s1c1ov s1c1ov s2c1ov s1c2o
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 cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ daug-cc-pVTZ
Moller Plesset perturbation MP2 s1c1ov s2c1ov s1c1ov s2c1ov s1c1ov s2c1ov s1c1ov s2c1ov s1c1ov s2c1ov s1c2o s1c1ov s2c1ov s1c1ov s2c1ov s1c1ov s2c1ov s1c2o s1c1ov s2c1ov s1c1ov s2c1ov   s1c1ov s1c1ov s2c1ov s1c1ov s2c1ov s1c1ov s2c1ov s1c1ov s2c1ov s1c1ov s2c1ov s1c1o s2c1ov  
MP2=FULL s1c1ov s2c1ov s1c1ov s2c1ov s1c1ov s2c1ov s1c1ov s2c1ov s1c1ov s2c1ov s1c1ov s2c1ov s1c1ov s2c1ov s1c1ov s2c1ov s1c1ov s2c1ov s1c1ov s2c1ov   s1c1ov s1c1ov s2c1ov s1c1ov s2c1ov s1c1ov s2c1ov s1c1ov s1c1ov s2c1ov s1c2o s1c1ov s2c1ov  
ROMP2 s1c1dnf s2c1ov s1c1ov s2c1ov s1c1ov s2c1ov s1c1ov s2c1ov s1c1ov s2c1ov s1c1ov s2c1ov s1c1ov s2c1ov s1c1ov s2c1ov s1c1ov s2c1ov s1c1ov s2c1ov   s1c1ov s1c1ov s2c1ov s1c1ov s2c1ov s2c1ov s1c1ov s2c1ov s2c1ov    
MP3         s1c1ov s2c1ov   s1c1ov s2c1o         s1c1ov s1c1ov s1c1ov          
MP3=FULL   s1c1ov s1c1ov s1c1ov s1c1ov s2c1ov s1c1ov s1c1ov s2c1ov s1c1ov s1c1ov s1c1ov   s1c1ov s1c1ov s1c1ov   s1c1ov s1c1ov    
MP4   s1c1ov s2c1ov     s1c1ov s2c1ov       s1c1ov s2c1ov     s1c1ov s1c1ov s1c1ov   s1c1ov s1c1ov    
MP4=FULL   s1c1ov     s1c1ov       s1c1ov       s1c1ov s1c1ov   s1c1ov s1c1ov    
B2PLYP s1c1ov s1c1ov s1c1ov s1c1ov s1c1ov s1c1ov s1c1ov s1c1ov s1c1ov s1c1ov   s1c1ov s1c1ov s1c1ov s2c1ov   s1c1ov s1c1ov    
B2PLYP=FULL s1c1ov s1c1ov s1c1ov s1c1ov s1c1ov s1c1ov s1c1ov s1c1ov s1c1ov s1c1ov   s1c1ov s1c1ov s1c1ov   s1c1ov s1c1ov    
B2PLYP=FULLultrafine s1c1ov s1c1ov s1c1ov s1c1ov s1c1ov s2c1ov s1c2o s1c1ov s1c1ov s1c1ov s1c1ov s1c1ov   s1c1ov s1c1ov s2c1ov s1c2o s1c1ov s2c1ov s1c2o   s1c1ov s1c1ov s2c1ov s1c2o    
Configuration interaction CID   s1c1ov s2c1ov s1c1ov s2c1ov s1c1ov s2c1ov s1c1ov s2c1ov     s1c1ov s2c1ov                      
CISD   s1c1ov s2c1ov s1c1ov s2c1ov s1c1ov s2c1ov s1c1ov s2c1ov     s1c1ov s2c1ov                      
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 cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ daug-cc-pVTZ
Quadratic configuration interaction QCISD   s1c1ov s1c1ov s1c1ov s2c1ov s1c1ov s2c1ov s1c1ov s2c1ov s1c1ov s2c1ov s1c1ov s2c1ov s1c1ov s2c1ov s1c1ov s2c1ov   s1c1ov s1c1ov s2c1ov s1c1ov s2c1ov   s1c1ov s1c1ov    
QCISD(T)         s1c1ov s2c1ov     s1c1ov       s1c1ov s1c1ov s2c1ov s1c1ov s2c1ov   s1c1ov s2c1ov s1c1ov s2c1ov    
QCISD(T)=FULL         s1c1ov   s1c1ov           s1c1ov s1c1ov s1c1ov s1c1ov s1c1ov s1c1ov  
QCISD(TQ)         s1c1ov   s1c1ov           s1c1ov s1c1ov s1c1ov s1c1ov s1c1ov s1c1dnf  
QCISD(TQ)=FULL         s1c1ov   s1c1ov           s1c1ov s1c1ov s1c1o s1c1ov s1c1o    
Coupled Cluster CCD   s1c1ov s2c1ov s1c1ov s2c1ov s1c1ov s2c1ov s1c1ov s2c1ov s1c1ov s2c1ov s1c1ov s2c1ov s1c1ov s2c1ov s1c1ov s2c1ov s1c1ov s2c1ov   s1c1ov s1c1ov s2c1ov s1c1ov s2c1ov   s1c1ov s2c1ov s1c1ov s2c1ov    
CCSD         s1c1ov s2c1ov         s1c1ov   s1c1ov s1c1ov s1c1ov s1c1ov s1c1ov s1c1ov s1c1ov  
CCSD=FULL         s1c1ov         s1c1ov   s1c1ov s1c1ov s1c1ov s1c1ov s1c1ov s1c1ov s1c1ov  
CCSD(T)         s1c1ov s2c1ov s1c1ov s1c1ov s1c1ov s1c1ov s1c1ov   s1c1ov s1c1ov s2c1ov s1c1ov s2c1ov s1c1ov s1c1ov s2c1ov s1c1ov s2c1ov s1c1ov  
CCSD(T)=FULL         s1c1ov             s1c1ov s1c1ov s1c1ov s1c1ov s1c1ov s1c1ov s1c1o  
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 cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ daug-cc-pVTZ

Methods with effective core potentials (select basis sets)
CEP-31G CEP-31G* CEP-121G CEP-121G* LANL2DZ SDD cc-pVTZ-PP aug-cc-pVTZ-PP Def2TZVPP
hartree fock HF s1c1ov s2c1ov s1c1ov s2c1ov s1c1ov s2c1ov s1c1ov s2c1ov s1c1ov s2c1ov s1c1ov s2c1ov     s1c1ov s2c1ov s1c2o
density functional B3LYP s1c1ov s2c1ov s1c1ov s2c1ov s1c1ov s2c1ov s1c1ov s2c1ov s1c1ov s2c1ov s1c1ov s2c1ov     s1c1ov s2c1ov s1c2o
PBEPBE                 s1c1ov s2c1ov s1c2o
wB97X-D s1c1ov s1c1ov s1c1ov s1c1ov s1c1ov s1c1ov      
Moller Plesset perturbation MP2 s1c1ov s2c1ov s1c1ov s2c1ov s1c1ov s2c1ov s1c1ov s2c1ov s1c1ov s2c1ov s1c1ov s2c1ov     s1c1ov s2c1ov s1c2o

Single point energy calculations (select basis sets)
cc-pVTZ aug-cc-pVTZ
Moller Plesset perturbation MP2FC// B3LYP/6-31G* s1c1e  
MP2FC// MP2FC/6-31G*   s2c1e
Coupled Cluster CCSD(T)// B3LYP/6-31G* s1c1e  
CCSD// MP2FC/6-31G*   s2c1e
CCSD(T)// MP2FC/6-31G*   s2c1e
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.