National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 22May 2022
NIST Standard Reference Database 101
IIntroduction
IIExperimental data
IIICalculated data
IVData comparisons
VCost comparisons
VIInput and output files
VIITutorials and Units
VIIILinks to other sites
IXFeedback
XOlder CCCBDB versions
XIIGeometries
XIII Vibrations
XIVReaction data
XVEntropy data
XVIBibliographic data
XVIIIon data
XVIIIBad calculations
XIXIndex of properties
XXH-bond dimers
XXIOddities

NIST policy on privacy, security, and accessibility.
© 2013 copyright by the U.S. Secretary of Commerce on behalf of the United States of America. All rights reserved.

The National Institute of Standards and Technology (NIST) is an agency of the U.S. Department of Commerce.

Please send questions, comments, corrections, additions and suggestions to cccbdb@nist.gov.

return to home page

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
PM3 ov
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 aug-cc-pV(T+d)Z cc-pCVTZ daug-cc-pVTZ
hartree fock HF ov 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      
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   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           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   ov             ov     ov      
TPSSh         ov   ov     ov       ov            
wB97X-D     ov   ov   ov   ov     ov ov ov   ov        
B97D3   ov     ov   ov   ov   ov ov   ov   ov       ov
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 aug-cc-pV(T+d)Z cc-pCVTZ daug-cc-pVTZ
Moller Plesset perturbation MP2 ov 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   ov        
B2PLYP=FULLultrafine         ov               ov ov   ov   ov    
Configuration interaction CID         ov                              
CISD         ov                              
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 aug-cc-pV(T+d)Z cc-pCVTZ daug-cc-pVTZ
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   ov  
CCSD                       ov         ov      
CCSD=FULL                                 ov      
CCSD(T)         ov             ov ov ov         ov  
CCSD(T)=FULL         ov             ov             ov  
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 aug-cc-pV(T+d)Z cc-pCVTZ daug-cc-pVTZ

Methods with effective core potentials (select basis sets)
CEP-31G CEP-31G* CEP-121G CEP-121G* LANL2DZ SDD cc-pVTZ-PP aug-cc-pVTZ-PP Def2TZVPP
hartree fock HF ov ov ov ov ov ov     ov
density functional B1B95 ov ov              
B3LYP ov ov ov ov ov ov     ov
PBEPBE                 ov
Moller Plesset perturbation MP2 ov 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 aug-cc-pVTZ aug-cc-pV(T+d)Z
hartree fock HF s1c1t1 s1c1t1 s1c1t1 s1c1t1    
density functional B3LYP s1c1t1 s1c1t1 s1c1t1 s1c1t1 s1c1t1  
3-21G 6-31G* 6-31+G** cc-pVTZ aug-cc-pVTZ aug-cc-pV(T+d)Z
Moller Plesset perturbation MP2 s1c1t1 s1c1t1 s1c1t1 s1c1t1    
MP2=FULL           s1c1t1
B2PLYP         s1c1t1  
B2PLYP=FULLultrafine           s1c1t1
Coupled Cluster CCD   s1c1t1        
3-21G 6-31G* 6-31+G** cc-pVTZ aug-cc-pVTZ aug-cc-pV(T+d)Z
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.