return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Resources > Info on Results > Calculations Done > One molecule

Completed calculations for C6H6 (Hexa-1,5-diene-3-yne)

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
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 daug-cc-pVTZ
hartree fock HF 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 ov  
BLYP ov 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 ov  
B3LYP ov ov ov ov ov ov ov ov ov ov   ov ov ov ov ov  
B3LYPultrafine   ov     ov ov ov ov       ov ov ov ov ov  
B3PW91 ov ov ov 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 ov ov  
M06-2X o o o o o o o o o o ov o o o o o  
PBEPBE ov ov ov ov ov ov ov ov ov ov   ov ov ov ov ov  
PBEPBEultrafine   ov     ov ov ov ov       ov ov ov ov ov  
PBE1PBE ov ov ov ov ov ov ov ov ov ov   ov ov ov ov ov  
HSEh1PBE ov ov ov ov ov ov ov ov ov ov   ov ov ov ov ov  
TPSSh ov ov ov ov ov ov ov ov ov ov   ov ov ov ov ov  
wB97X-D ov ov ov ov o o o o o o   o o o o o  
B97D3   ov     ov   ov   ov   ov ov   ov   ov o
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 daug-cc-pVTZ
Moller Plesset perturbation MP2 ov ov ov o ov ov ov ov ov ov   o ov ov ov ov  
MP2=FULL ov ov ov o ov ov ov ov ov ov   o ov ov ov ov  
MP3         ov   ov         o ov ov      
MP3=FULL   ov ov o ov ov ov ov ov ov   o ov ov ov    
MP4   ov     ov       ov     o ov ov ov    
MP4=FULL   ov     ov       ov       ov o ov    
B2PLYP ov ov ov ov ov ov ov ov ov ov   ov ov ov ov o  
B2PLYP=FULL ov ov ov ov ov ov ov ov ov ov   ov ov ov ov ov  
B2PLYP=FULLultrafine ov ov ov ov ov ov ov ov ov ov   ov ov ov ov ov  
Configuration interaction CID   ov ov ov ov     ov                  
CISD   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 daug-cc-pVTZ
Quadratic configuration interaction QCISD   ov ov o ov ov ov ov ov ov   o ov ov ov o  
QCISD(T)         ov     ov       o ov o ov    
QCISD(T)=FULL         ov   ov           ov o ov    
Coupled Cluster CCD   ov ov o ov ov ov ov ov ov   o ov ov ov o  
CCSD         ov         ov   o ov o ov    
CCSD=FULL         ov         ov   o ov ov ov    
CCSD(T)         ov ov   ov       o ov o ov    
CCSD(T)=FULL         ov             o dnf o 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 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 B3LYP ov ov ov ov ov ov     ov
PBEPBE                 ov
wB97X-D ov ov ov o ov ov      
Moller Plesset perturbation MP2 o ov o o ov ov     ov

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  
density functional B3LYP s1c1t1   s1c1t1
6-31G* 6-31+G** cc-pVTZ
Moller Plesset perturbation MP2   s1c1t1 s1c1t1
6-31G* 6-31+G** cc-pVTZ
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.