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III.F.2.

Completed calculations for CH3CHO (Acetaldehyde)

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
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 cc-pVQZ 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 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 ov 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 ov
B3LYPultrafine         ov                 ov     ov    
B3PW91 ov 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 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   ov  
MP2=FULL   ov     ov ov ov ov ov       ov ov          
MP3         ov   ov                        
MP3=FULL         ov   ov                        
MP4         ov                            
B2PLYP         ov                 ov          
B2PLYP=FULLultrafine         ov                            
Configuration interaction CID         ov                            
CISD   o     ov o                          
Quadratic configuration interaction QCISD   ov     ov ov ov ov ov       ov            
QCISD(T)         ov                            
Coupled Cluster CCD         ov               ov            
CCSD         ov                            
CCSD(T)         ov 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 MP2 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 e
MP2FC// B3LYP/6-31G* e 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 e   e
CCSD(T)// HF/6-31G* e e e e   e
CCSD// B3LYP/6-31G* e e e     e
CCSD(T)// B3LYP/6-31G* e e e     e
CCSD(T)//B3LYP/6-31G(2df,p)     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-pVDZ cc-pVTZ
hartree fock HF s1c1t1 s1c1t1 s1c1t1 s1c1t1 s1c1t1
density functional B3LYP s1c1t1 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.