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III.F.2.

Completed calculations for HOClO (Chlorous acid)

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
G2MP2 c1e
G2 c1e
G3 c1e
G3B3 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) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ
hartree fock HF c1o c2ov c1ov c1o c2ov c1ov c1ov c2o c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov
density functional LSDA c1o c2o c1ov c1ov c1o c2o c1ov c1ov c1ov c1ov c1ov c1ov   c1ov c1ov   c1ov c1ov  
BLYP c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov   c1ov c1ov        
B1B95 c1o c2ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov   c1ov c1ov   c1ov c1ov  
B3LYP c1o c2ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov
B3LYPultrafine         c1ov                        
B3PW91 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 c1ov  
PBEPBE c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov   c1ov c1ov   c1ov c1ov  
PBE1PBE         c1ov                        
TPSSh         c1ov c2o   c1ov c2o                    
Moller Plesset perturbation MP2 c1o c2o c1o c2ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1o c1ov c1ov c1o
MP2=FULL c1o c2ov c1o c2ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov   c1ov c1ov c1o c1ov c1ov c1ov
MP3         c1ov   c1o c2o                    
MP3=FULL         c1ov c2o   c1ov c2o                    
MP4   c1o c2o     c1ov       c1ov       c1ov        
B2PLYP                         c1ov c2o        
Configuration interaction CID   c1ov c1ov c1o c2ov c1ov     c1ov                  
CISD   c1o c2ov c1ov c1o c2ov c1ov     c1ov                  
Quadratic configuration interaction QCISD   c1o c2o c1ov c1o c2o c1ov c1ov c1ov c1ov c1ov c1ov   c1ov c1ov   c1ov c1ov  
QCISD(T)         c1ov             c1ov c1ov        
Coupled Cluster CCD   c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov   c1ov c1ov   c1ov c1ov  
CCSD         c1ov             c1ov c1ov        
CCSD(T)         c1ov             c1ov c1ov   c1ov c1o  
CCSD(T)=FULL         c1ov             c1ov c1ov   c1ov c1o  

Methods with effective core potentials (select basis sets)
CEP-31G CEP-31G* CEP-121G CEP-121G* LANL2DZ SDD
hartree fock HF c1o c2ov c1ov c1o c2ov c1ov c1o c2ov c1o c2ov
density functional B3LYP c1ov c1ov c1ov c1ov c1ov c1ov
Moller Plesset perturbation MP2 c1o c2ov c1ov c1ov c1ov c1o c2ov c1o c2o

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 s1c1t1
density functional B3LYP s1c1t1 s1c1t1 s1c1t1 s1c1t1 s1c1t1
Moller Plesset perturbation MP2 s1c1t1 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.