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III.F.2.

Completed calculations for C5H8 (1,3-Pentadiene, (Z)-)

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 G1 e
G2MP2 e
G2 e
G3 e
G3B3 e
G3MP2 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 ov
density functional LSDA ov ov ov ov ov ov ov ov ov ov   ov ov ov ov   ov
SVWN   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
B3LYPultrafine         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
M06-2X ov o o ov ov ov ov o o ov   o ov o      
PBEPBE ov ov ov ov ov ov ov ov ov ov   ov ov ov ov   ov
PBEPBEultrafine         ov                        
PBE1PBE 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      
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 ov   ov ov ov     ov
MP3         ov   o                    
MP3=FULL         ov   ov                    
MP4   ov     ov       ov         o      
B2PLYP         ov                        
B2PLYP=FULLultrafine         ov                        
Configuration interaction CID   ov ov ov ov     ov                  
CISD   ov ov ov ov     ov                  
Quadratic configuration interaction QCISD   ov ov ov ov ov ov ov ov ov   ov ov o      
QCISD(T)         ov             ov ov o      
Coupled Cluster CCD   ov ov ov ov ov ov ov ov ov   ov ov o      
CCSD         ov               ov o      
CCSD(T)         o             ov ov o      
CCSD(T)=FULL         ov                 o      

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 aug-cc-pVTZ
Moller Plesset perturbation MP2FC// HF/6-31G* e  
MP2FC// MP2FC/6-31G*   e
Coupled Cluster CCSD// HF/6-31G* e  
CCSD(T)// HF/6-31G* e  
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.