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III.F.2.

Completed calculations for H2SO4 (Sulfuric 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
semi-empirical AM1 o
composite 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) 6-311+G(3df,2p) TZVP cc-pVDZ cc-pVTZ aug-cc-pVDZ aug-cc-pVTZ cc-pV(T+d)Z cc-pCVTZ
hartree fock HF ov ov ov ov ov ov ov ov ov ov ov ov ov ov ov ov ov ov
density functional LSDA ov ov ov ov ov ov ov ov ov ov     ov ov ov   ov  
SVWN   ov     ov   ov                   ov  
BLYP ov ov ov ov ov ov ov ov ov ov     ov ov ov   ov  
B1B95 ov ov ov ov ov ov ov ov ov ov     ov ov ov   ov  
B3LYP ov ov ov ov ov ov ov ov ov ov ov ov ov ov ov   ov ov
B3LYPultrafine         ov   ov             ov   ov    
B3PW91 ov o ov ov ov ov ov ov ov ov     ov ov ov   ov  
mPW1PW91 ov ov ov ov ov ov ov ov ov ov     ov ov ov      
M06-2X         ov                       ov  
PBEPBE ov ov ov ov ov ov ov ov ov ov ov   ov ov ov      
PBEPBEultrafine         ov                          
PBE1PBE         ov                       ov  
HSEh1PBE         ov                       ov  
TPSSh         ov   ov                      
Moller Plesset perturbation MP2 ov ov ov ov ov ov ov ov ov ov   ov ov ov     ov ov
MP2=FULL         ov ov ov ov ov     ov   ov     ov ov
MP3         ov   o                   ov  
MP3=FULL         ov   ov                      
MP4                                   ov
MP4=FULL                                   ov
B2PLYP         ov                 ov        
B2PLYP=FULLultrafine         ov                          
Configuration interaction CID         ov                          
CISD         ov                          
Quadratic configuration interaction QCISD   ov     ov ov ov   ov     ov ov ov     ov  
QCISD(T)         ov             ov ov ov        
Coupled Cluster CCD                       ov         ov ov
CCSD                       ov         ov  
CCSD=FULL                                 ov  
CCSD(T)         ov             ov ov ov       ov
CCSD(T)=FULL         ov             ov           ov

Methods with effective core potentials (select basis sets)
CEP-31G CEP-31G* CEP-121G CEP-121G* LANL2DZ SDD
hartree fock HF ov ov ov ov ov ov
density functional B1B95 ov ov        
B3LYP ov ov ov ov ov ov
Moller Plesset perturbation MP2 ov ov ov ov ov ov

Single point energy calculations (select basis sets)
cc-pVDZ cc-pVTZ aug-cc-pVDZ aug-cc-pVTZ
Moller Plesset perturbation MP2FC// HF/6-31G* e e    
MP2FC// B3LYP/6-31G* e      
MP2FC// MP2FC/6-31G* e e e e
MP4// HF/6-31G* e      
Coupled Cluster CCSD// HF/6-31G* e e    
CCSD(T)// HF/6-31G* e e    
CCSD(T)//B3LYP/6-31G(2df,p)   e    
CCSD// MP2FC/6-31G* e e   e
CCSD(T)// MP2FC/6-31G* e e   e

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
hartree fock HF s1c1t1 s1c1t1 s1c1t1 s1c1t1
density functional B3LYP s1c1t1 s1c1t1 s1c1t1 s1c1t1
Moller Plesset perturbation MP2 s1c1t1 s1c1t1 s1c1t1 s1c1t1
Coupled Cluster CCD   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.