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Completed calculations for C6H8 ((E)-hexa-2,3,4-triene)

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) 6-311+G(3df,2p) TZVP cc-pVDZ cc-pVTZ aug-cc-pVDZ aug-cc-pVTZ cc-pV(T+d)Z
hartree fock HF 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 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 ov
B3LYP ov 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
mPW1PW91 ov ov ov ov ov ov ov ov ov ov   ov ov ov ov ov ov
M06-2X ov ov ov ov ov ov ov ov ov ov   ov ov ov ov ov  
PBEPBE ov ov 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  
wB97X-D     ov   ov   ov   ov     ov ov ov   ov  
B97D3   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
Moller Plesset perturbation MP2 ov o o o ov ov ov ov ov ov   ov ov ov ov ov  
MP2=FULL ov o o o ov ov ov ov ov ov   ov ov ov ov ov  
ROMP2 ov o o o ov ov ov ov ov ov   ov ov ov ov    
MP3         ov   ov         ov ov ov      
MP3=FULL         ov   ov         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 o o  
B2PLYP=FULL ov ov ov ov ov ov ov ov ov ov   ov ov ov o o  
Configuration interaction CID   ov ov o ov     ov                  
CISD   ov ov o 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
Quadratic configuration interaction QCISD   ov ov o ov ov ov ov ov ov   ov ov ov ov o  
QCISD(T)         ov             o ov o o    
QCISD(T)=FULL         ov   ov           o o ov dnf  
Coupled Cluster CCD   ov ov o ov ov ov ov ov ov   ov ov ov ov dnf  
CCSD         ov         ov   ov ov o ov    
CCSD=FULL         ov         ov   ov ov o ov    
CCSD(T)         ov             o ov o o    
CCSD(T)=FULL         ov             o ov o 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 cc-pV(T+d)Z

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
Moller Plesset perturbation MP2 ov ov o ov ov ov     ov

Single point energy calculations (select basis sets)
cc-pVDZ cc-pVTZ aug-cc-pVDZ aug-cc-pVTZ cc-pV(T+d)Z
Moller Plesset perturbation MP2FC// HF/6-31G* e e     e
MP2FC// B3LYP/6-31G* e        
MP2FC// MP2FC/6-31G*     e e  
Coupled Cluster CCSD// MP2FC/6-31G*       e  
CCSD(T)// MP2FC/6-31G*       e  
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.