return to home page

III.F.2.

Completed calculations for HClO3 (Chloric 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 G2 c1e
G3 c1e
G3B3 c1e 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 aug-cc-pVDZ aug-cc-pVTZ
hartree fock HF c1o c1o c1ov c2ov c1o c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov c2ov
density functional LSDA c1o c1o c2ov c1o c2ov c1ov c1o c2ov c1o c2ov c1o c2ov c1ov c2ov c1o c2ov c1o c2ov c1ov c2ov c1o c2ov c1o c2ov c1o c2ov c2ov
SVWN   c1o c2ov     c1o c2ov c1o c2ov c1o c2ov c1ov c2ov c1o c2ov c1o c2ov   c1o c2ov c1o c2ov c1o c2ov c2ov
BLYP c1ov c1o c2ov c1o c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov c1ov c1ov c2ov c1o c2ov c1ov c2ov c1ov c2ov c1o    
B1B95 c1o c1o c2o c1o c2o c1ov c1ov c2ov c1ov c2ov c1ov c1ov c2ov c1ov c2ov c1o c2ov c1ov c2ov c1ov c1o c2ov c1o c2ov c2ov
B3LYP c1o c1o c1o c1ov c1ov c2ov c1ov c2o c1ov c2ov c1ov c2ov c1ov c2ov c1o c2ov c1ov c2ov c1ov c2ov c1o c2ov c1o c2ov c2ov
B3LYPultrafine         c1ov c2ov                   c1o c2o
B3PW91 c1o c2ov c1o c2ov c1ov c1ov c1ov c1ov c1ov c2ov c1ov c2ov c1ov c2ov c1o c2ov c1ov c2ov c1ov c2ov c1o    
mPW1PW91 c1o c2ov c1o c2ov c1o c2ov c1ov c1ov c1ov c1ov c1ov c2ov c1ov c2ov c1o c1ov c2ov c1ov c2ov c1o c2ov c1o c2ov c2ov
M06-2X   c1o c1ov c1o c1ov c2ov c1ov c2ov c1ov c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov c1ov c1ov c1ov c2ov c2ov
PBEPBE c1ov c1o c1o c1ov c1ov c1ov c1ov c2ov c1ov c2ov c1ov c2ov c1o c2ov c1ov c2ov c1ov c2ov c1o c2ov c1o c2ov c2ov
HSEh1PBE c1o c1o c2ov c1o c1ov c1ov c1ov c1ov c1ov c2ov c1ov c2ov c1o c2ov c1ov c2ov c1ov c1o c2ov c1o c2ov c2ov
TPSSh         c1ov c2o   c1ov c2ov                
Moller Plesset perturbation MP2 c1o c1o c2ov c1o c2ov c1ov c1o c2ov c1o c2ov c1ov c2ov c1ov c1ov c2ov c1o c2ov c1ov c2ov c1ov c2ov c1o c2ov c1o c2ov c2ov
MP2=FULL c1o c1o c2ov c1o c2ov c1ov c1o c2ov c1o c2ov c1ov c1ov c2ov c1ov c2ov c1o c2ov c1ov c2ov c1ov c2ov c1o c2ov c1o c2ov
MP3         c1o c2ov   c1o c2o                
MP3=FULL         c1o c2o   c1o c2o                
MP4         c1o c2ov       c1o c2ov       c1o c2ov    
Configuration interaction CID   c1o c2ov c1o c2ov c1o c1ov c2ov     c1ov c2ov              
CISD   c1o c2ov c1o c2ov c1o c2ov c1ov     c1ov c2ov              
Quadratic configuration interaction QCISD     c1o c2ov   c1o c2ov c1o c2ov c1o c2ov c1ov c2ov c1ov c2ov c1o c2ov c1ov c2ov c1o c2ov c1o c2ov c1o c2ov  
QCISD(T)         c1o c2ov           c1ov c2ov c1o c2ov c1o c2ov c1o c2ov  
Coupled Cluster CCD   c1o c2ov c1o c2ov c1o c2ov c1o c2ov c1o c2ov c1o c2ov c1ov c2ov c1ov c2ov c1o c2ov c1ov c2ov c1o c2ov c1o c2ov c1o c2ov c2ov
CCSD         c1o c2ov             c1o c2ov c1o c2ov    
CCSD(T)         c1o c2ov           c1ov c2ov c1o c1o c2ov c1o c2ov  
CCSD(T)=FULL         c1o c2ov           c1ov c2ov c1o c2ov   c1o c2ov  

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 c2ov c1o c1o
density functional B3LYP c1ov c1ov c1ov c1ov c2ov    
Moller Plesset perturbation MP2   c1ov c2ov   c1ov c2ov    

Barriers to internal rotation or inversion


Methods with predefined basis sets

Methods with standard basis sets
6-31G* 6-31+G** cc-pVTZ
hartree fock HF s1c1t1 s1c1t1 s1c1t1
density functional B3LYP s1c1t1 s1c1t1 s1c1t1
Moller Plesset perturbation MP2 s1c1t1 s1c1t1 s1c1t1
MP2=FULL s1c1t1 s1c1t1 s1c1t1
Quadratic configuration interaction QCISD(T) 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.