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III.F.2.

Completed calculations for HClO4 (perchloric 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 e
G2MP2 e
G2 e
G3 e
G3B3 e
G3MP2 e
G4 e
CBS-Q e

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 cc-pV(T+d)Z cc-pCVDZ cc-pCVTZ
hartree fock HF o o ov o ov ov ov ov ov ov ov ov ov ov ov ov ov ov
density functional LSDA o ov ov o ov ov ov ov ov ov ov ov ov ov ov ov ov ov
SVWN   o     ov ov ov ov ov ov   ov ov ov ov ov ov ov
BLYP ov o o o ov ov ov ov ov ov ov ov ov     ov ov ov
B1B95 o ov ov o ov ov ov ov ov ov ov ov ov ov ov ov ov ov
B3LYP o o ov o ov ov ov ov ov ov ov ov ov ov ov ov ov ov
B3LYPultrafine         ov                   ov      
B3PW91 o o ov o ov ov ov ov ov ov ov ov ov     ov ov ov
mPW1PW91 o o ov o ov ov ov ov ov ov ov ov ov ov ov ov ov ov
M06-2X o o ov o ov ov ov ov ov ov ov ov ov ov ov ov ov ov
PBEPBE o o ov o ov ov ov ov ov ov ov ov ov ov ov ov ov ov
PBE1PBE o ov ov o ov ov ov ov ov ov ov ov ov ov ov ov ov ov
HSEh1PBE o o ov o ov ov ov ov ov ov ov ov ov ov ov ov ov ov
TPSSh         ov   ov                      
Moller Plesset perturbation MP2 o o ov o ov ov ov ov ov ov ov ov ov ov ov ov ov ov
MP2=FULL o o ov o ov ov ov ov ov ov ov ov ov ov ov ov ov ov
MP3         ov   o                      
MP3=FULL         ov   ov                      
MP4   o     ov       ov       ov     ov   ov
B2PLYP         ov                          
Configuration interaction CID   o ov o ov     ov                    
CISD   o ov o ov     ov                    
Quadratic configuration interaction QCISD   o ov o ov ov ov ov ov ov ov ov ov ov o ov ov ov
QCISD(T)         ov   ov   ov   ov ov ov     ov ov ov
Coupled Cluster CCD   o ov o ov ov ov ov ov ov ov ov ov       ov  
CCSD         ov             ov ov     ov ov ov
CCSD(T)         ov   ov   ov   ov ov ov     ov ov ov
CCSD(T)=FULL         ov           ov ov o     o   o

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