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 CH2OOH (CH2OOH)

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 o
composite G1 e
G2MP2 e
G2 e
G3 e
G3B3 e
G4 e
CBS-Q e

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 aug-cc-pVDZ aug-cc-pVTZ
hartree fock HF ov ov ov ov ov ov ov ov ov ov   ov ov ov ov ov ov
ROHF   ov ov ov ov ov ov ov ov         ov ov ov ov
density functional LSDA ov o o dnf dnf dnf dnf dnf o dnf       dnf dnf dnf dnf
BLYP ov dnf dnf dnf o dnf dnf dnf dnf dnf       dnf dnf    
B1B95 ov dnf dnf dnf ov ov ov ov ov ov       ov ov ov ov
B3LYP ov dnf dnf dnf ov ov dnf ov ov ov   o ov ov ov dnf dnf
B3LYPultrafine         ov                       o
B3PW91 ov dnf dnf dnf ov ov ov ov ov ov       ov ov    
mPW1PW91 ov ov ov dnf ov ov ov ov ov ov       ov ov ov ov
M06-2X     dnf                            
PBEPBE ov dnf dnf dnf dnf dnf dnf dnf dnf dnf     dnf dnf dnf dnf dnf
TPSSh         ov   ov     ov         ov    
wB97X-D     ov   ov   ov   ov     ov   ov ov   ov
B97D3   o     ov   o   ov   ov       dnf   ov
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 aug-cc-pVDZ aug-cc-pVTZ
Moller Plesset perturbation MP2 ov o o o ov ov ov ov ov ov   ov ov ov ov ov ov
MP2=FULL ov o o o ov ov ov ov ov ov       ov ov ov ov
ROMP2 ov ov ov ov ov ov ov ov ov ov       ov ov ov  
MP3         ov   o                    
MP3=FULL         ov   ov                    
MP4   o     ov       ov           ov    
B2PLYP                             ov    
Configuration interaction CID   o o o ov     ov                  
CISD   o o o ov     ov                  
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 aug-cc-pVDZ aug-cc-pVTZ
Quadratic configuration interaction QCISD   ov ov o ov ov ov ov ov ov       ov ov ov ov
QCISD(T)         ov                 ov o    
Coupled Cluster CCD   o o ov ov ov ov ov ov ov       ov ov ov ov
CCSD         ov                 ov ov    
CCSD(T)         ov                 ov o ov o
CCSD(T)=FULL         ov                 ov o ov o
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 aug-cc-pVDZ aug-cc-pVTZ

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         ov ov ov ov ov ov
density functional B3LYP         dnf ov dnf ov dnf dnf
Moller Plesset perturbation MP2         o ov o ov o o
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.