return to home page

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 c1o
PM3 c1o
composite G1 c1e
G2MP2 c1e
G2 c1e
G3 c1e
G3MP2 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 aug-cc-pVDZ aug-cc-pVTZ cc-pV(T+d)Z
hartree fock HF c1ov c1ov c1ov c1ov c1ov c1ov c1o c1ov c1ov c1ov c1ov c1ov c2ov c1ov c1ov c1ov c1ov c1ov
ROHF 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
SVWN   c1ov     c1ov   c1ov                    
BLYP 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
B3LYP c1ov c1ov c1ov c1ov c1ov c1ov   c1ov c1ov c1ov   c1ov c2ov c1ov c1ov c1ov c1o c1ov
B3LYPultrafine         c1ov   c1ov                    
B3PW91 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
M06-2X         c1ov                        
PBEPBE c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov     c1ov c1ov     c1ov
HSEh1PBE         c1ov                        
Moller Plesset perturbation MP2FC c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov   c1ov c2ov c1ov c1ov c1ov c1o c1ov
MP2FU c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov     c1ov c1ov     c1ov
PMP2         c1o   c1o                    
MP3         c1ov                        
B2PLYP         c1ov   c1ov                    
Configuration interaction CID   c1ov c1ov c1ov c1ov     c1ov                  
CISD   c1ov c1ov c1ov c1ov     c1ov                  
Quadratic configuration interaction QCISD c1ov c1ov c1ov c1o c1ov c1ov c1ov c1ov c1ov c1ov     c1ov c1ov     c1ov
QCISD(T)         c1ov                        
Coupled Cluster CCD c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov     c1ov c1ov     c1ov
CCSD(T)         c1ov                 c1ov     c1ov
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 MP2FC c1ov c1ov c1ov c1ov c1ov c1ov
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.