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III.F.2.

Completed calculations for CH2ClCHCHCH3 (2-Butene, 1-chloro-)

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 c2ov
composite G3 c1e
G3B3 c1e
G3MP2 c2e
G4 c1e c2e
CBS-Q 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
hartree fock HF c2ov c2ov c2ov c2ov c1ov c2ov c2ov c1ov c2ov c2ov c1ov c1ov c1ov c1ov c2ov c2ov c2ov c1ov c2ov
density functional LSDA c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov     c1ov c1ov c1ov  
SVWN   c1ov c2ov     c1ov c2ov   c1ov c2ov                  
BLYP c2ov c2ov c2ov c2ov c2ov c2ov c2ov c2ov c1ov c1ov     c2ov c2ov c1ov  
B1B95 c2ov c2ov c2ov c2ov c2ov c2ov c2ov c2ov c2ov c2ov     c2ov c2ov c2ov  
B3LYP c2ov c2ov c2ov c2ov c2ov c2ov c2ov c2ov c1ov c1ov c1ov c1ov c2ov c1ov c1ov c1ov  
B3LYPultrafine         c2ov                 c2ov   c1ov
B3PW91 c2ov c2ov c2ov c2ov c2ov c2ov c2ov c2ov c1ov c1ov     c2ov c2ov c1ov  
mPW1PW91 c2ov c1ov c2ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov     c1ov c1ov c1ov  
M06-2X         c1ov c2ov                      
PBEPBE c2ov c2ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov   c1ov c1ov c1ov  
PBEPBEultrafine         c2ov                      
PBE1PBE         c1ov c2ov                      
HSEh1PBE         c1ov c2ov                      
TPSSh         c2ov   c2ov                  
Moller Plesset perturbation MP2 c2ov c2ov c2ov c2ov c2ov c2ov c2ov c2ov c1ov c1o   c1ov c2ov c2ov c1ov    
MP2=FULL         c2ov c1ov c2ov c1ov c1ov              
MP3         c1ov   c1o c2o                  
B2PLYP         c1ov c2ov                 c2ov    
B2PLYP=FULLultrafine         c1ov c2ov                      
Configuration interaction CID         c2ov                      
CISD         c2ov                      
Quadratic configuration interaction QCISD   c2ov     c1o c2ov                    
Coupled Cluster CCD         c2ov                      

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 c1ov
density functional B1B95 c2ov c2ov        
B3LYP c1ov c1ov c1ov c1ov c1ov c1ov
Moller Plesset perturbation MP2 c1ov c1ov c1ov c1ov c1ov c1ov

Single point energy calculations (select basis sets)
cc-pVDZ cc-pVTZ aug-cc-pVDZ aug-cc-pVTZ
Moller Plesset perturbation MP2FC// HF/6-31G* c1e c1e    
MP2FC// B3LYP/6-31G* c1e      
MP2FC// MP2FC/6-31G*   c1e c1e c2e
MP4// HF/6-31G* c1e      
Coupled Cluster CCSD// HF/6-31G* c1e      
CCSD(T)// HF/6-31G* c1e      
CCSD// MP2FC/6-31G*       c2e
CCSD(T)// MP2FC/6-31G*       c2e

Barriers to internal rotation or inversion


Methods with predefined basis sets
semi-empirical AM1 s1c1t1
PM3 s1c1t1

Methods with standard basis sets
3-21G 6-31G* 6-31+G**
hartree fock HF s1c1t1 s1c1t1 s1c1t1
density functional B3LYP s1c1t1 s1c1t1 s1c1t1
Moller Plesset perturbation MP2 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.