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III.F.2.

Completed calculations for C6H14 (Hexane)

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
G4 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 Sadlej_pVTZ
hartree fock HF ov ov ov ov ov ov ov ov ov ov ov ov ov o ov ov o ov
density functional LSDA ov ov ov ov ov ov ov ov ov ov     ov ov ov   ov  
SVWN   ov     ov   ov                      
BLYP 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
B3LYPultrafine         ov                 ov   ov    
B3PW91 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                          
PBEPBE ov ov ov ov ov ov ov ov ov ov ov   ov ov ov   ov ov
PBEPBEultrafine         ov                          
PBE1PBE         ov                          
HSEh1PBE         ov                          
TPSSh         ov   ov                      
Moller Plesset perturbation MP2 ov ov ov ov ov ov ov ov ov ov   ov ov ov       ov
MP2=FULL         ov     ov ov                  
MP3         ov   o                      
MP3=FULL         ov   ov                      
B2PLYP         ov                 ov        
B2PLYP=FULLultrafine         ov                          
Quadratic configuration interaction QCISD           ov 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 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 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.