National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 18October 2016
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 HO2 (Hydroperoxy radical)

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 c1ov
PM3 c1ov
composite G1 c1e
G2MP2 c1e
G2 c1e
G3 c1e
G3B3 c1e
G3MP2 c1e
G4 c1e
CBS-Q c1e

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 cc-pV(T+d)Z cc-pCVTZ aug-cc-pCVTZ
hartree fock HF c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov
ROHF   c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov     c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov
density functional LSDA c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov   c1ov c1ov c1ov   c1ov c1ov   c1ov c1ov c1ov
SVWN   c1o     c1o c1ov c1o c1ov c1ov c1ov     c1ov c1ov   c1ov c1ov     c1ov c1ov
BLYP c1ov c1ov c1ov c1ov c1o c1ov c1ov c1ov c1ov c1ov   c1ov c1ov c1ov   c1ov c1ov   c1ov c1ov c1ov
B1B95 c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov   c1ov c1ov c1ov   c1ov c1ov   c1ov c1ov c1ov
B3LYP c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov
B3LYPultrafine   c1ov     c1ov c1ov c1ov c1ov       c1ov c1ov c1ov   c1ov c1ov     c1ov c1ov
B3PW91 c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov   c1ov c1ov c1ov   c1ov     c1ov c1ov c1ov
mPW1PW91 c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov   c1ov c1ov c1ov   c1ov c1ov   c1ov c1ov c1ov
M06-2X c1ov c1ov c1o c1ov c1ov c1ov c1ov c1ov c1ov c1ov   c1ov c1ov c1ov   c1ov c1ov     c1ov c1ov
PBEPBE c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov   c1ov c1ov   c1ov c1ov c1ov
PBEPBEultrafine   c1ov     c1ov c1ov c1ov c1ov       c1ov c1ov c1ov   c1ov c1ov     c1ov c1ov
PBE1PBE c1ov c1ov c1ov c1ov c1o c1ov c1ov c1ov c1ov c1ov   c1ov c1ov c1ov   c1ov c1ov     c1ov c1ov
HSEh1PBE c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov   c1ov c1ov c1ov   c1ov c1ov     c1ov c1ov
TPSSh   c1ov c1ov c1ov c1ov c1ov c1ov c1ov       c1ov c1ov c1ov   c1ov c1ov     c1ov c1ov
wB97X-D     c1ov c2o   c1ov c2o   c1ov c2o   c1ov c2o     c1ov c2o c1ov c2o c1ov c2o     c1ov c2o        
B97D3   c1ov c2o     c1ov c2o   c1o c2o   c1ov c2o               c1ov c2o        
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 cc-pV(T+d)Z cc-pCVTZ aug-cc-pCVTZ
Moller Plesset perturbation MP2 c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1o c1ov c1ov   c1o c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov
MP2=FULL c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov   c1ov c1ov c1ov c1ov c1ov c1ov c1ov   c1ov c1ov
PMP2         c1o   c1o                            
ROMP2 c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov   c1ov c1ov c1ov   c1ov       c1ov c1ov
MP3         c1ov   c1ov         c1ov c1ov c1ov           c1ov c1ov
MP3=FULL         c1ov   c1ov         c1ov c1ov c1ov           c1ov c1ov
MP4   c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov     c1ov c1ov c1ov   c1ov c1ov   c1ov c1ov c1ov
MP4=FULL   c1ov     c1ov       c1ov       c1ov c1ov   c1ov c1ov     c1o c1ov
B2PLYP c1ov c1ov c1ov c1ov c1o c1ov c1o c1ov c1o c1ov   c1ov c1ov c1ov   c1ov c1ov     c1ov c1ov
B2PLYP=FULL c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov   c1ov c1ov c1ov   c1ov c1ov     c1ov c1ov
B2PLYP=FULLultrafine         c1ov                                
Configuration interaction CID   c1ov c1ov c1ov c1ov c1ov c1ov c1ov         c1ov c1ov         c1ov c1ov c1ov
CISD   c1ov c1ov c1ov c1ov c1ov c1ov c1ov         c1ov c1ov         c1ov c1ov c1ov
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 cc-pV(T+d)Z cc-pCVTZ aug-cc-pCVTZ
Quadratic configuration interaction QCISD   c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov   c1ov c1ov c1ov   c1ov c1ov   c1ov c1ov c1ov
QCISD(T)   c1ov c1ov   c1ov c1ov c1ov c1ov       c1ov c1ov c1ov   c1ov c1ov   c1ov c1ov c1ov
QCISD(T)=FULL         c1ov   c1ov           c1ov c1ov c1ov c1ov c1ov c1ov   c1ov c1ov
QCISD(TQ)         c1ov   c1ov           c1ov c1ov c1ov c1ov c1ov c1o      
QCISD(TQ)=FULL         c1ov   c1ov           c1ov c1ov c1ov c1ov c1ov c1o      
Coupled Cluster CCD   c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov   c1ov c1ov c1ov   c1ov c1ov     c1ov c1ov
CCSD   c1ov c1ov c1ov c1ov c1ov c1ov c1ov   c1ov   c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov
CCSD=FULL         c1ov         c1ov   c1ov c1ov c1ov c1ov c1ov c1ov c1ov   c1ov c1ov
CCSD(T)         c1ov c1ov   c1ov       c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov
CCSD(T)=FULL         c1ov             c1ov c1ov c1ov c1ov c1ov c1ov c1ov   c1ov c1ov
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 cc-pV(T+d)Z cc-pCVTZ aug-cc-pCVTZ

Methods with effective core potentials (select basis sets)
CEP-31G CEP-31G* CEP-121G CEP-121G* LANL2DZ SDD
hartree fock HF c1ov c1ov c1ov c1ov c1ov c1ov
density functional B1B95 c1ov c1ov        
B3LYP c1ov c1ov c1ov c1ov c1ov c1ov
Moller Plesset perturbation MP2 c1ov c1ov c1ov c1ov c1ov c1ov

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* c1e c1e c1e c1e c1e c1e
MP2FC// B3LYP/6-31G* c1e c1e c1e c1e c1e c1e
MP2FC// MP2FC/6-31G* c1e c1e c1e c1e c1e c1e
MP4// HF/6-31G* c1e   c1e     c1e
MP4// B3LYP/6-31G*   c1e c1e     c1e
MP4// MP2/6-31G* c1e   c1e     c1e
Coupled Cluster CCSD// HF/6-31G* c1e c1e c1e c1e c1e c1e
CCSD(T)// HF/6-31G* c1e c1e c1e c1e c1e c1e
CCSD// B3LYP/6-31G* c1e c1e c1e c1e   c1e
CCSD(T)// B3LYP/6-31G* c1e c1e c1e c1e c1e c1e
CCSD(T)//B3LYP/6-31G(2df,p)     c1e     c1e
CCSD// MP2FC/6-31G* c1e c1e c1e c1e c1e c1e
CCSD(T)// MP2FC/6-31G* c1e c1e c1e c1e c1e c1e
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.