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
semiempirical 
AM1 
c1ov 
composite 
G1 
c1e 
G2MP2 
c1e 
G2 
c2e 
G3 
c2e 
G3MP2 
c1e 
G4 
c1e 
CBSQ 
c2e 
Methods with standard basis sets


STO3G 
321G 
321G* 
631G 
631G* 
631G** 
631+G** 
6311G* 
6311G** 
631G(2df,p) 
6311+G(3df,2p) 
TZVP 
ccpVDZ 
ccpVTZ 
augccpVDZ 
augccpVTZ 
ccpV(T+d)Z 
hartree fock 
HF 
c1ov 
c1ov 
c1ov 
c1ov 
c2ov 
c1ov 
c1o 
c2ov 
c2ov 
c2ov 
c2ov 
c2o 
c2ov 
c2ov 
c2ov 
c2ov 
c2ov 
ROHF 
c1ov 
c1ov 
c1ov 
c1ov 
c2ov 
c2ov 
c2ov 
c2ov 
c2ov 
c2ov 


c2ov 
c2ov 
c2ov 
c2ov 
c2ov 
density functional 
LSDA 
c2ov 
c2ov 
c1ov 
c2ov 
c2ov 
c2ov 
c2ov 
c2ov 
c2ov 
c2ov 


c2ov 
c2ov 
c2ov 

c2ov 
SVWN 

c2o 


c2ov 

c2ov 










BLYP 
c2ov 
c1ov 
c1ov 
c2ov 
c2ov 
c2ov 
c2ov 
c2ov 
c2ov 
c2ov 


c2ov 
c2ov 


c2ov 
B1B95 
c2ov 
c1ov 
c1ov 
c1ov 
c2ov 
c2ov 
c2ov 
c2ov 
c2ov 



c2ov 
c2ov 


c2ov 
B3LYP 
c2ov 
c1ov 
c1ov 
c1ov 
c2ov 
c2ov 

c2ov 
c2ov 
c2ov 

c1ov c2ov 
c2ov 
c2ov 
c2ov 
c2o 
c2ov 
B3LYPultrafine 




c2ov 

c2ov 








c2ov 

B3PW91 
c2ov 
c1ov 
c1ov 
c1ov 
c2ov 
c2ov 
c2ov 
c2ov 
c2ov 
c2ov 


c2ov 
c2ov 


c2ov 
mPW1PW91 
c1ov 
c1ov 
c1ov 
c1ov 
c2ov 
c2ov 
c2ov 
c2ov 
c2ov 
c2ov 


c2ov 
c2ov 


c2ov 
M062X 




c2ov 












PBEPBE 
c2ov 
c1ov 
c1ov 
c2ov 
c2ov 
c2ov 
c2ov 
c2ov 
c2ov 
c2ov 


c2ov 
c2ov 


c2ov 
PBE1PBE 




c2ov 












HSEh1PBE 




c2ov 












Moller Plesset perturbation 
MP2 
c1ov 
c2ov 
c2ov 
c2ov 
c2ov 
c2ov 
c2ov 
c2ov 
c2ov 
c2ov 

c1ov c2ov 
c2ov 
c2ov 
c2ov 
c2o 
c2ov 
MP2=FULL 
c1ov 
c2ov 
c2ov 
c2ov 
c2ov 
c2ov 
c2ov 
c2ov 
c2ov 
c2ov 


c2ov 
c2ov 


c2ov 
PMP2 




c1o 

c1o 










MP3 




c2ov 












MP3=FULL 






c2o 










B2PLYP 




c1ov 








c2ov 



Configuration interaction 
CID 

c1ov 
c1ov 
c2ov 
c2ov 


c2ov 









CISD 

c1ov 
c1ov 
c2ov 
c2ov 


c2ov 









Quadratic configuration interaction 
QCISD 
c1ov 
c1ov 
c1ov 
c1o 
c2ov 
c2ov 
c2ov 
c2ov 
c2ov 
c2ov 


c2ov 
c2ov 


c2ov 
QCISD(T) 




c2ov 












Coupled Cluster 
CCD 
c1ov 
c1ov 
c1ov 
c2ov 
c2ov 
c2ov 
c2ov 
c2ov 
c2ov 
c2ov 


c2ov 
c2ov 


c2ov 
CCSD(T) 




c2ov 








c2ov 


c2ov 
Methods with effective core potentials (select basis sets)


CEP31G 
CEP31G* 
CEP121G 
CEP121G* 
LANL2DZ 
SDD 
hartree fock 
HF 
c1ov 
c2ov 
c1ov 
c1ov 
c1ov 
c1ov 
density functional 
B1B95 
c2ov 
c2ov 




B3LYP 
c2ov 
c2ov 
c2ov 
c2ov 
c1ov 
c1ov 
Moller Plesset perturbation 
MP2 
c1ov 
c2ov 
c2ov 
c2ov 
c2ov 
c2ov 
Single point energy calculations (select basis sets)


ccpVTZ 
augccpVTZ 
ccpV(T+d)Z 
Moller Plesset perturbation 
MP2FC// B3LYP/631G* 
c1e 


MP2FC// MP2FC/631G* 

c1e 

Coupled Cluster 
CCSD(T)// B3LYP/631G* 
c1e 


CCSD(T)//B3LYP/631G(2df,p) 
c1e 

c1e 
CCSD// MP2FC/631G* 

c1e 

CCSD(T)// MP2FC/631G* 

c1e 

For descriptions of the methods (AM1, HF, MP2, ...) and basis sets (321G, 321G*, 631G, ...) see the
glossary in section I.C.
Predefined means the basis set used is determined by the method.