return to home page

III.F.2.

Completed calculations for CH2CHOCHCH2 (Vinyl ether)

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 c1e
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 aug-cc-pVDZ aug-cc-pVTZ cc-pV(T+d)Z
hartree fock HF c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov c1ov c1o c2ov c1ov c2ov c1ov c2ov c1ov 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   c2ov c1ov c2ov c1ov c2ov c1ov c2ov   c1ov
SVWN   c1ov c2ov     c1ov c2ov c2ov c1ov c2ov c2ov c2ov c2ov     c2ov c2ov c2ov    
BLYP 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 c1ov   c1ov
B1B95 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
B3LYP 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 c2ov c1ov c2ov   c1ov
B3LYPultrafine         c1ov c2ov               c2ov c1ov c2ov c2ov c1ov  
B3PW91 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   c1ov
mPW1PW91 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
M06-2X c2ov c2o c2o c2ov c1ov c2ov c2ov c2ov c2ov c2ov c2ov   c2ov c2ov c2ov c2ov    
PBEPBE 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 c2ov   c1ov
PBEPBEultrafine         c1ov c2ov               c2ov c2ov c2ov    
PBE1PBE c2ov c2ov c2ov c2ov c1ov c2ov c2ov c2ov c2ov c2ov c2ov   c2ov c2ov c2ov c2ov    
HSEh1PBE c2ov c2ov c2ov c2ov c1ov c2ov c2ov c2ov c2ov c2ov c2ov   c2ov c2ov c2ov c2ov    
TPSSh         c1ov   c1ov                    
Moller Plesset perturbation MP2 c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov c1o c2ov c1ov c2ov c1ov c2ov c1ov c2ov   c1o c2ov c1ov c2ov c1ov c2ov c2ov    
MP2=FULL c2ov c2ov c2ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov c2ov   c2ov c2ov c1ov c2ov c2ov    
MP3         c1ov c2ov   c1o                    
MP3=FULL         c1ov   c1o                    
MP4   c2o                   c2o c2ov c2o c2o    
MP4=FULL   c2o     c2ov       c2o       c2ov c2o c2ov    
B2PLYP         c1ov                        
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 c2ov c2ov c2ov c2ov c2ov c2ov   c2ov c2ov c2ov c2ov    
QCISD(T)         c2ov             c2o c2ov c2o c2ov    
Coupled Cluster CCD   c2ov c2ov c2ov c2ov c2ov c2ov c2ov c2ov c2ov   c2ov c2ov c2ov c2ov    
CCSD         c2ov             c2ov c2ov c2ov c2ov    
CCSD=FULL         c2ov             c2ov c2ov c2ov c2ov    
CCSD(T)         c2ov                   c2ov    
CCSD(T)=FULL         c2ov             c2o     c2ov    

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)
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
MP2FC// B3LYP/6-31G* c1e        
MP2FC// MP2FC/6-31G* c1e c1e c1e c1e c1e
MP4// HF/6-31G* c1e        
Coupled Cluster CCSD// HF/6-31G* c1e        
CCSD(T)// HF/6-31G* c1e        
CCSD(T)//B3LYP/6-31G(2df,p)   c1e     c1e
CCSD// MP2FC/6-31G* c1e c1e   c1e c1e
CCSD(T)// MP2FC/6-31G*   c1e   c1e c1e

Barriers to internal rotation or inversion


Methods with predefined basis sets

Methods with standard basis sets
6-31G* 6-31+G** cc-pVTZ
hartree fock HF s1c1t1 s1c1t1 s1c1t1
density functional B3LYP s1c1t1 s1c1t1  
PBEPBE 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.