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 HCCO (ketenyl 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 c2e
G3 c1e c2e
G3B3 c2e
G3MP2 c1e
G4 c1e
CBS-Q c1e c2e

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 aug-cc-pVDZ aug-cc-pVTZ cc-pV(T+d)Z
hartree fock HF c1ov c1ov c1ov c1ov c1ov c2ov c1ov c1ov c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov c1o c2o c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov c2ov
ROHF c1ov c1ov c1ov c1ov c2ov c2ov c2ov c2ov c2ov c2ov     c2ov c2ov c2ov c2ov c2ov
density functional LSDA c2ov c1ov c2ov c1ov c2ov c2ov c1ov c2ov c1ov c2ov c2ov c1ov c2ov c1ov c2ov     c1ov c2ov c1ov c2ov c1ov c2ov   c2ov
SVWN   c1o c2o     c1ov c2ov   c1ov c2ov         c1ov c2ov          
BLYP c1ov c2ov c1ov c1ov c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov     c1ov c2ov c1ov c2ov     c2ov
B1B95 c1ov c2ov c1ov c1ov c1ov c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov       c1ov c2ov c1ov c2ov     c2ov
B3LYP c1ov c2ov c1ov c1ov c1ov c1ov c2ov c1ov c2ov   c1ov c2ov c1ov c2ov c1ov c2ov   c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2o c2ov
B3LYPultrafine         c1ov c2ov   c2ov                 c1ov c2ov  
B3PW91 c1ov c2ov c1ov c1ov c1ov c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov     c1ov c2ov c1ov c2ov     c2ov
mPW1PW91 c1ov c1ov c1ov c1ov c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov     c1ov c2ov c1ov c2ov     c2ov
M06-2X     c1ov   c1ov c2ov                        
PBEPBE c1ov c2ov c1ov c1ov c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov     c1ov c2ov c1ov c2ov     c2ov
PBE1PBE         c1ov c2ov                        
HSEh1PBE   c1ov     c2ov   c1ov             c1o      
TPSSh                   c1ov c2ov              
wB97X-D     c1ov c2o   c1ov c2ov   c1ov c2ov   c1ov c2ov     c1ov c2ov c1ov c2ov c1ov c2ov   c1ov c2ov  
B97D3   c1ov c2o     c1ov c2ov   c1o c2o   c1ov c2ov             c1ov c2ov  
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 aug-cc-pVDZ aug-cc-pVTZ cc-pV(T+d)Z
Moller Plesset perturbation MP2 c1ov c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov   c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov c1o c2o c2ov
MP2=FULL c1ov c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov     c1ov c2ov c1ov c2ov     c2ov
PMP2         c1o   c1o                    
MP3         c1ov c2ov                        
MP3=FULL             c2o                    
B2PLYP         c1ov   c1ov   c1ov         c2ov      
B2PLYP=FULL   c1ov     c1ov   c1ov                    
Configuration interaction CID   c1ov c1ov c1ov c2ov c1ov c2ov     c1ov c2ov                  
CISD   c1ov c1ov c1ov c2ov c1ov c2ov     c1ov c2ov                  
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 aug-cc-pVDZ aug-cc-pVTZ cc-pV(T+d)Z
Quadratic configuration interaction QCISD c1ov c1ov c1ov c1o c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov     c1ov c2ov c1ov c2ov     c2ov
QCISD(T)         c1ov c2ov                        
Coupled Cluster CCD c1ov c1ov c1ov c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov     c1ov c2ov c1ov c2ov     c2ov
CCSD(T)         c1ov c2ov                 c1ov c2ov     c2ov
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 aug-cc-pVDZ aug-cc-pVTZ cc-pV(T+d)Z

Methods with effective core potentials (select basis sets)
CEP-31G CEP-31G* CEP-121G CEP-121G* LANL2DZ SDD
hartree fock HF c1ov c1ov c2ov c1ov c1ov c1ov c1ov
density functional B1B95 c1ov c2ov c2ov        
B3LYP c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov c1ov c1ov
Moller Plesset perturbation MP2 c1ov c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov

Single point energy calculations (select basis sets)
cc-pVTZ aug-cc-pVTZ cc-pV(T+d)Z
Moller Plesset perturbation MP2FC// B3LYP/6-31G* c1e    
MP2FC// MP2FC/6-31G*   c1e  
Coupled Cluster CCSD(T)// B3LYP/6-31G* c1e    
CCSD(T)//B3LYP/6-31G(2df,p) c1e   c1e
CCSD// MP2FC/6-31G*   c1e  
CCSD(T)// MP2FC/6-31G*   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.