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III.F.2.

Completed calculations for C6H6 (2,4-Hexadiyne)

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 c1o
PM3 c1o
composite G1 c1e
G2MP2 c1e
G2 c1e
G3B3 c1e
G3MP2 c1e
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 c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov   c1ov c2ov c1ov c1ov c1o c1ov c1ov
density functional LSDA       c1ov c1ov c1ov c1ov c1ov c1ov c1ov     c1ov c1ov dnf   c1ov
SVWN   c1ov     c1ov   c1ov                    
BLYP c1ov c1ov   c1ov c1ov c1ov c1ov   c1ov c1ov     c1ov c1ov     c1ov
B1B95 c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov     c1ov c1ov dnf   c1ov
B3LYP c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov c2ov c1ov c1ov     c1ov
B3PW91 c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov     c1ov c1ov c1ov   c1ov
mPW1PW91 c1ov c1ov   c1ov c1ov c1ov c1ov c1ov c1ov c1ov     c1ov c1ov     c1ov
M06-2X         c1ov                        
PBEPBE c1ov     c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov   c1ov c1ov     c1ov
PBEPBEultrafine         c1ov                        
HSEh1PBE         c1ov                        
Moller Plesset perturbation MP2FC c1ov                     c1ov c2ov c1ov c1ov      
MP2FU         c1ov                        
B2PLYP         c1ov   c1ov                    
Methods with effective core potentials (select basis sets)
CEP-31G CEP-31G* CEP-121G CEP-121G* LANL2DZ SDD
hartree fock HF   c1ov c1ov c1ov c1ov c1ov
density functional B1B95 c1ov c1ov        
B3LYP c1ov c1ov c1ov   c1ov c1ov
Moller Plesset perturbation MP2FC   c1ov   c1ov c1ov c1ov
Single point energy calculations (select basis sets)
cc-pVDZ cc-pVTZ cc-pV(T+d)Z
Moller Plesset perturbation MP2FC// HF/6-31G* c1e c1e c1e
MP2FC// B3LYP/6-31G* c1e    
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.