return to home page

III.F.2.

Completed calculations for CH2CCHCH3 (1,2-Butadiene)

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
PM3 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
SVWN   ov     ov   ov                    
BLYP ov ov ov ov o 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                    
B3PW91 ov ov ov ov o 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                        
HSEh1PBE         ov                        
Moller Plesset perturbation MP2FC ov ov ov ov ov ov ov ov ov ov   ov ov ov ov   ov
MP2FU   ov     o ov ov ov ov       ov        
MP3         ov                        
MP4         ov                        
B2PLYP         ov   ov                    
Configuration interaction CID         o                        
CISD         o                        
Quadratic configuration interaction QCISD   ov     ov ov ov ov ov                
Coupled Cluster CCD         ov                        
CCSD(T)         ov                        
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 MP2FC ov ov ov ov ov ov
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* e e e e   e
MP2FC// B3LYP/6-31G* e e e e   e
MP2FC// MP2FC/6-31G* e e e e e e
MP4// HF/6-31G* e e e     e
MP4// B3LYP/6-31G*   e e     e
MP4// MP2/6-31G* e   e     e
Coupled Cluster CCSD// HF/6-31G*   e e     e
CCSD(T)// HF/6-31G*   e e     e
CCSD// B3LYP/6-31G* e          
CCSD(T)// B3LYP/6-31G* e e        
CCSD// MP2FC/6-31G* e e e e e e
CCSD(T)// MP2FC/6-31G* e e e e e e

Barriers to internal rotation or inversion

Methods with predefined basis sets
semi-empirical AM1 s1c1t1
PM3 s1c1t1
molecular mechanics DREIDING s1c1t1
Methods with standard basis sets
3-21G 6-31G* 6-31+G** cc-pVTZ
hartree fock HF s1c1t1 s1c1t1 s1c1t1 s1c1t1
density functional B3LYP s1c1t1 s1c1t1 s1c1t1 s1c1t1
Moller Plesset perturbation MP2FC s1c1t1 s1c1t1 s1c1t1 s1c1t1
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.