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III.F.2.

Completed calculations for O2 (Oxygen diatomic)

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 s2ov s4o
composite G1 s1e s2e
G2MP2 s1e s2e
G2 s1e s2e
G3 s1e s2e
G3B3 s1e s2e
G3MP2 s1e
G4 s1e s2e
CBS-Q s1e s2e

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) 6-311+G(3df,2pd) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pV(T+d)Z cc-pCVDZ cc-pCVTZ cc-pCVQZ aug-cc-pCVTZ Sadlej_pVTZ daug-cc-pVDZ daug-cc-pVTZ
hartree fock HF s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s1ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov s2ov s4ov
ROHF s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov   s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov   s1ov s1ov
density functional LSDA s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s1ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s1ov s2ov s1ov s2ov s1ov s1ov s1ov s1ov s1ov s1ov   s1ov s1ov
BLYP s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s1ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov   s1ov s1ov
B1B95 s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s1ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s1ov s2ov s1ov s2ov s1ov s1ov s1ov s1ov s1ov s1ov   s1ov s1ov
B3LYP s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s1ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov
B3LYPultrafine s1ov s1ov s1ov s1ov s1ov s2ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov s2ov s1ov s2ov s1ov s1ov s2ov s1ov s2ov s1ov   s1ov s1ov   s1ov   s1ov s1ov
B3PW91 s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s1ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov   s1ov s1ov
mPW1PW91 s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s1ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s1ov s2ov s1ov s2ov s1ov s1ov s1ov s1ov s1ov s1ov   s1ov s1ov
M06-2X s1ov s2ov s1ov s2ov s1ov s2ov s4ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s1ov s2ov s1ov s2ov s1ov   s1ov s1ov s1ov s1ov   s1ov s1ov
PBEPBE s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s1ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s1ov s2ov s1ov s2ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov
PBEPBEultrafine s1ov s1ov s1ov s1ov s1ov s2ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov s2ov s1ov s2ov s1ov s1ov s2ov s1ov s2ov s1ov   s1ov s1ov   s1ov   s1ov s1ov
PBE1PBE s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s1ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s1ov s2ov s1ov s2ov s1ov   s1ov s1ov s1ov s1ov   s1ov s1ov
HSEh1PBE s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s1ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s1ov s2ov s1ov s2ov s1ov   s1ov s1ov s1ov s1ov   s1ov s1ov
TPSSh s1ov s1ov s1ov s1ov s1ov s2ov s1ov s1ov s2ov s1ov s1ov s1ov s1ov   s1ov s1ov s1ov s2ov s1ov s1ov s1ov s1ov   s1ov s1ov s1ov s1ov   s1ov s1ov
wB97X-D s1ov s1ov s1ov s2ov s4ov s1ov s1ov s2ov s4ov s1ov s1ov s2ov s4ov s1ov s1ov s2ov s4ov s1ov s1ov   s1ov s2ov s4ov s1ov s2ov s4ov s1ov s2ov s4ov s1ov s1ov s1ov s2ov s4ov s1ov   s1ov s1ov s1ov     s1ov s1ov
B97D3 s1ov s1ov s2ov s4ov s1ov s1ov s1ov s2ov s4o s1ov s1ov s2ov s4o s1ov s1ov s2ov s4ov s1ov s1ov s2ov s4ov   s1ov s2ov s4ov s1ov s1ov s2ov s1ov s1ov s1ov s2ov s4o s1ov   s1ov s1ov s1ov     s1ov s1ov s2ov
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) 6-311+G(3df,2pd) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pV(T+d)Z cc-pCVDZ cc-pCVTZ cc-pCVQZ aug-cc-pCVTZ Sadlej_pVTZ daug-cc-pVDZ daug-cc-pVTZ
Moller Plesset perturbation MP2 s1ov s2ov s1ov s2ov s1ov s2ov s1ov s1ov s2ov s4ov s1ov s2ov s1ov s2ov s1ov s2ov s4ov s1ov s2ov s1ov s2ov s1ov s1ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov
MP2=FULL s1ov s2ov s1ov s2ov s1ov s2ov s1ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s1ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s4ov s1ov s2ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov
PMP2         s1o   s1o                                        
ROMP2 s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov   s1ov s1ov s1ov s1ov   s1ov s1ov
MP3 s1ov s1ov s1ov s1ov s1ov s2ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov   s1ov s1ov s1ov s1ov   s1ov s1ov
MP3=FULL         s1ov s2ov   s1ov s2ov           s1ov s1ov s1ov           s1ov s1ov s1ov s1ov   s1ov s1ov
MP4 s1ov s1ov s2ov s1ov s1ov s1ov s2ov s1ov s1ov s1ov s1ov s2ov s1ov s1ov s1ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s1ov s2ov s1ov s2ov s1ov   s1ov s1ov s1ov s1ov   s1ov s1ov
MP4=FULL s1ov s1ov s2ov s1ov s1ov s1ov s2ov s1ov s1ov s1ov s1ov s2ov s1ov s1ov s1ov   s1ov s2ov s1ov s2ov s1ov s1ov s2ov s1ov s2ov s1ov   s1ov s1ov s1ov s1ov   s1ov s1ov
B2PLYP s1ov s1ov s1ov s1ov s1ov s2ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov   s1ov s1ov s1ov s1ov   s1ov s1ov
B2PLYP=FULL s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov   s1ov s1ov s1ov   s1ov s1ov     s1ov s1ov s1ov s1ov   s1ov s1ov
B2PLYP=FULLultrafine         s1ov s2ov                 s2ov s2ov     s1ov s2ov                  
Configuration interaction CID s1ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s1ov s1ov s2ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov   s1ov s1ov s1ov s1ov   s1ov s1ov
CISD s1ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1o s1ov s1ov s2ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov   s1ov s1ov s1ov s1ov   s1ov s1ov
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) 6-311+G(3df,2pd) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pV(T+d)Z cc-pCVDZ cc-pCVTZ cc-pCVQZ aug-cc-pCVTZ Sadlej_pVTZ daug-cc-pVDZ daug-cc-pVTZ
Quadratic configuration interaction QCISD s1ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s1ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s1ov s2ov s1ov s2ov s1ov s1ov s1ov s1ov s1ov s1ov   s1ov s1ov
QCISD(T) s1ov s1ov s1ov s1ov s1ov s2ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s1ov s2ov s1ov s2ov s1ov   s1ov s1ov s1ov s1ov   s1ov s1ov
QCISD(T)=FULL         s1ov   s1ov             s1ov s1ov s1ov s1ov s1ov s1ov   s1ov s1ov s1ov     s1ov s1ov
QCISD(TQ)   s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov   s1ov s1ov s1ov s1ov s1ov s1ov                
QCISD(TQ)=FULL         s1ov                       s1ov s1ov                  
Coupled Cluster CCD s1ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s1ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s1ov s2ov s1ov s2ov s1ov   s1ov s1ov s1ov s1ov   s1ov s1ov
CCSD s1ov s1ov s1ov s1ov s1ov s2ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov   s1ov s1ov s1ov s1ov   s1ov s1ov
CCSD=FULL s1ov s1ov s1ov s1ov s1ov s2ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov   s1ov s1ov s1ov s1ov   s1ov s1ov
CCSD(T) s1ov   s1ov s1ov s1ov s2ov s1ov   s1ov s1ov s1ov s1ov s1ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s1ov s1ov s1ov s1ov   s1ov s1ov
CCSD(T)=FULL s1ov s1ov s1ov s1ov s1ov s2ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s1ov s1ov s1ov s1ov   s1ov s1ov
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) 6-311+G(3df,2pd) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pV(T+d)Z cc-pCVDZ cc-pCVTZ cc-pCVQZ aug-cc-pCVTZ Sadlej_pVTZ daug-cc-pVDZ 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 s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov     s1ov s2ov s4ov
ROHF s1ov s1ov s1ov s1ov s1ov s1ov      
density functional LSDA s1ov s1ov s1ov s1ov s1ov s1ov      
BLYP s1ov s1ov s1ov s1ov s1ov s1ov     s1ov
B1B95 s1ov s1ov s1ov s1ov s1ov s1ov     s1ov
B3LYP s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov     s1ov s2ov s4ov
B3LYPultrafine s1ov s1ov s1ov s1ov s1ov s1ov     s1ov
B3PW91 s1ov s1ov s1ov s1ov s1ov s1ov     s1ov
mPW1PW91 s1ov s1ov s1ov s1ov s1ov s1ov     s1ov
M06-2X s1ov s1ov s1ov s1ov s1ov s1ov     s1ov
PBEPBE s1ov s1ov s1ov s1ov s1ov s1ov     s1ov s2ov s4ov
PBEPBEultrafine s1ov s1ov s1ov s1ov s1ov s1ov     s1ov
PBE1PBE s1ov s1ov s1ov s1ov s1ov s1ov     s1ov
HSEh1PBE s1ov s1ov s1ov s1ov s1ov s1ov     s1ov
TPSSh                 s1ov
wB97X-D s1ov s1ov s1ov s1ov s1ov s1ov     s1ov
B97D3                 s1ov
Moller Plesset perturbation MP2 s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov     s1ov s2ov s4ov
MP2=FULL s1ov s1ov s1ov s1ov s1ov s1ov     s1ov
ROMP2 s1ov s1ov s1ov s1ov s1ov s1ov      
MP3 s1ov s1ov s1ov s1ov s1ov s1ov      
MP4 s1ov s1ov s1ov s1ov s1ov s1ov      
MP4=FULL s1ov s1ov s1ov s1ov s1ov s1ov      
B2PLYP s1ov s1ov s1ov s1ov s1ov s1ov     s1ov
B2PLYP=FULL                 s1ov
Configuration interaction CID s1ov s1ov s1ov s1ov s1ov s1ov      
CISD s1ov s1ov s1ov s1ov s1ov s1ov      
Quadratic configuration interaction QCISD s1ov s1ov s1ov s1ov s1ov s1ov      
QCISD(T) s1ov s1ov s1ov s1ov s1ov s1ov      
QCISD(TQ) s1ov s1ov s1ov s1ov s1ov s1ov      
Coupled Cluster CCD s1ov s1ov s1ov s1ov s1ov s1ov      
CCSD s1ov s1ov s1ov s1ov s1ov s1ov      
CCSD=FULL s1ov s1ov s1ov s1ov s1ov s1ov      
CCSD(T) s1ov s1ov s1ov s1ov s1ov s1ov      
CCSD(T)=FULL s1ov s1ov s1ov s1ov s1ov s1ov      

Single point energy calculations (select basis sets)
6-311+G(3df,2p) cc-pVDZ cc-pVTZ aug-cc-pVDZ aug-cc-pVTZ cc-pV(T+d)Z
Moller Plesset perturbation MP2FC// HF/6-31G* s1e s1e s1e s1e s1e s1e
MP2FC// B3LYP/6-31G* s1e s1e s1e s1e s1e s1e
MP2FC// MP2FC/6-31G* s1e s1e s1e s1e s1e s1e
MP4// HF/6-31G* s1e   s1e     s1e
MP4// B3LYP/6-31G*   s1e s1e     s1e
MP4// MP2/6-31G* s1e   s1e     s1e
Coupled Cluster CCSD// HF/6-31G* s1e s1e s1e s1e s1e s1e
CCSD(T)// HF/6-31G* s1e s1e s1e s1e s1e s1e
CCSD// B3LYP/6-31G* s1e s1e s1e s1e   s1e
CCSD(T)// B3LYP/6-31G* s1e s1e s1e s1e   s1e
CCSD(T)//B3LYP/6-31G(2df,p)     s1e     s1e
CCSD// MP2FC/6-31G* s1e s1e s1e s1e s1e s1e
CCSD(T)// MP2FC/6-31G* s1e s1e s1e s1e s1e 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.