return to home page

III.F.2.

Completed calculations for C3H4O2 (propanedial)

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

Single point energy calculations (select basis sets)
cc-pVTZ aug-cc-pVTZ cc-pV(T+d)Z
Moller Plesset perturbation MP2FC// MP2FC/6-31G*   e  
Coupled Cluster CCSD(T)//B3LYP/6-31G(2df,p) e   e
CCSD// MP2FC/6-31G*   e  
CCSD(T)// MP2FC/6-31G*   e  
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.