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III.F.2.

Completed calculations for HOCO (Hydrocarboxyl 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
composite G1 c1e c2e
G2MP2 c1e c2e
G2 c1e c2e
G3 c1e c2e
G3B3 c1e c2e
G3MP2 c2e
G4 c1e c2e
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) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ cc-pV(T+d)Z cc-pCVDZ
hartree fock HF   c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov     c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov  
ROHF         c1ov                          
density functional LSDA c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov   c1ov c1ov   c1ov   c1ov  
SVWN   c1ov     c1ov   c1ov                      
BLYP   c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov       c1ov c2ov c1ov c2ov       c1ov c2ov  
B1B95   c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov       c1ov c2ov c1ov c2ov   c1ov c2ov   c1ov c2ov  
B3LYP   c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov     c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov  
B3LYPultrafine         c1ov c2ov                     c1ov    
B3PW91   c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov       c1ov c2ov c1ov c2ov       c1ov c2ov  
mPW1PW91   c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov       c1ov c2ov c1ov c2ov       c1ov c2ov  
M06-2X         c1ov                          
PBEPBE   c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov       c1ov c2ov c1ov c2ov   c1ov c2ov   c1ov c2ov  
PBEPBEultrafine         c1ov c2ov                          
PBE1PBE         c1ov c2ov                          
HSEh1PBE         c1ov c2ov                          
TPSSh         c1ov c2ov   c1ov c2ov                      
Moller Plesset perturbation MP2   c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov     c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov
MP2=FULL   c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov       c1ov c2ov c1ov c2ov       c1ov c2ov c1ov c2ov
MP3         c1ov c2ov   c1o c2o                      
MP3=FULL         c1ov c2ov   c1ov c2ov                      
MP4   c1ov c2o     c1ov c2ov                          
B2PLYP         c1ov               c1ov c2ov          
Configuration interaction CID   c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov     c1ov c2ov                    
CISD   c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov     c1ov c2ov                    
Quadratic configuration interaction QCISD   c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov       c1ov c2ov c1ov c2ov       c1ov c2ov  
QCISD(T)   c1ov c2ov     c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov       c1ov c2ov c1ov c2ov   c1ov c2ov   c1ov c2ov  
Coupled Cluster CCD   c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov       c1ov c2ov c1ov c2ov       c1ov c2ov  
CCSD   c1ov c2ov     c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov       c1ov c2ov c1o c2o       c1o c2o  
CCSD(T)   c1ov c2ov     c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov       c1ov c2ov c1ov c2ov   c1ov c2ov   c1ov c2ov  
CCSD(T)=FULL         c1ov c2ov                          

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

Single point energy calculations (select basis sets)
6-31G* cc-pVTZ aug-cc-pVTZ
Moller Plesset perturbation MP2FC// B3LYP/6-31G* c2e c1e  
MP2FC// MP2FC/6-31G*     c2e
Coupled Cluster CCSD(T)// B3LYP/6-31G* c2e c1e  
CCSD// MP2FC/6-31G*     c2e
CCSD(T)// MP2FC/6-31G*     c2e

Barriers to internal rotation or inversion


Methods with predefined basis sets
semi-empirical AM1 s1c1t1
PM3 s1c1t1

Methods with standard basis sets
3-21G 6-31G* 6-31+G** cc-pVTZ aug-cc-pVTZ
hartree fock HF s1c1t1 s1c1t1 s1c1t1 s1c1t1  
density functional B3LYP   s1c1t1 s1c1t1 s1c1t1  
PBEPBE     s1c1t1    
Moller Plesset perturbation MP2   s1c1t1 s1c1t1 s1c1t1 s1c1t1
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.