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III.F.2.

Completed calculations for CH3CH2CH2CH3 (Butane)

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 c2ov
PM3 c2ov
composite G1 c1e c2e
G2MP2 c1e c2e
G2 c1e c2e
G3 c1e c2e
G3B3 c1e c2e
G3MP2 c2e
G4 c1e c2e
CBS-Q c1e c2e

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 cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pV(T+d)Z Sadlej_pVTZ
hartree fock HF c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov c2ov c1ov c2ov c1ov c2ov c2ov c1ov c1ov
density functional LSDA c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov     c1ov c2ov c1ov c2ov   c1ov c2ov     c1ov  
SVWN   c2ov     c2ov   c2ov                          
BLYP c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov     c1ov c2ov c1ov c2ov   c1ov     c1ov  
B1B95 c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov     c1ov c2ov c1ov c2ov   c1ov c2ov c2ov   c1ov  
B3LYP c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov c1o c2ov c1ov c2ov c2ov c1ov c2ov c1ov c2ov c2ov c1ov c1ov
B3LYPultrafine         c1ov c2ov                 c1ov     c1ov      
B3PW91 c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov     c1ov c2ov c1ov c2ov   c1ov     c1ov  
mPW1PW91 c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov     c1ov c2ov c1ov c2ov   c1ov     c1ov  
M06-2X         c2ov                              
PBEPBE c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov c1ov   c1ov c2ov c1ov c2ov   c1ov c1ov   c1ov c1ov
PBEPBEultrafine         c1ov                              
PBE1PBE         c2ov                              
HSEh1PBE         c2ov                              
TPSSh         c1ov c2ov   c1ov c2ov                          
Moller Plesset perturbation MP2 c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov   c2ov c1ov c2ov c1ov c2ov   c1ov c2ov     c1ov  
MP2=FULL c2ov c1ov c2ov c2ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov c2ov     c1ov c2ov c2ov   c2ov        
MP3         c1ov c2ov   c1o c2o                          
MP3=FULL         c1ov c2ov   c1ov c2ov                          
MP4   c2ov     c2ov       c2ov                      
B2PLYP         c2ov                 c1ov c2ov            
B2PLYP=FULLultrafine         c1ov                              
Configuration interaction CID   c2ov c2ov c2ov c1ov c2ov     c2ov                        
CISD   c2ov c2ov c2ov c1ov c2ov     c2ov                        
Quadratic configuration interaction QCISD   c1ov c2ov c2ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov c1ov       c2ov              
Coupled Cluster CCD   c2ov c2ov c2ov c1ov c2ov c2ov c2ov c2ov         c2ov              
CCSD(T)         c1o                              

Methods with effective core potentials (select basis sets)
CEP-31G CEP-31G* CEP-121G CEP-121G* LANL2DZ SDD
hartree fock HF c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov
density functional B1B95 c1ov c1ov        
B3LYP c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov
Moller Plesset perturbation MP2 c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov

Single point energy calculations (select basis sets)
6-311+G(3df,2p) cc-pVDZ cc-pVTZ aug-cc-pVDZ aug-cc-pVTZ cc-pV(T+d)Z
Moller Plesset perturbation MP2FC// HF/6-31G* c1e c1e c1e c1e   c1e
MP2FC// B3LYP/6-31G*   c1e c1e c1e   c1e
MP2FC// MP2FC/6-31G* c1e c1e c1e c1e c2e c1e
MP4// HF/6-31G* c1e c1e c1e     c1e
MP4// B3LYP/6-31G*   c1e c1e     c1e
MP4// MP2/6-31G* c1e   c1e     c1e
Coupled Cluster CCSD// HF/6-31G*   c1e c1e     c1e
CCSD(T)// HF/6-31G*   c1e c1e     c1e
CCSD// B3LYP/6-31G*   c1e        
CCSD(T)// B3LYP/6-31G*   c1e        
CCSD(T)//B3LYP/6-31G(2df,p)     c1e     c1e
CCSD// MP2FC/6-31G* c1e     c1e c2e  
CCSD(T)// MP2FC/6-31G* c1e     c1e c2e  

Barriers to internal rotation or inversion


Methods with predefined basis sets
semi-empirical AM1 s1c1t3
PM3 s1c1t3
molecular mechanics AMBER s1c1t1
DREIDING s1c1t3
UFF s1c1t1

Methods with standard basis sets
3-21G 6-31G* 6-31+G** cc-pVTZ
hartree fock HF s1c1t3 s1c1t3 s1c1t3 s1c1t3
density functional B3LYP s1c1t3 s1c1t3 s1c1t3 s1c1t3
Moller Plesset perturbation MP2 s1c1t3 s1c1t3 s1c1t3  
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.