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III.F.2.

Completed calculations for C5H4O2 (furfural)

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 c1ov c2ov
PM3 c1ov c2ov
composite G1 c1e c2e
G2MP2 c1e c2e
G2 c1e c2e
G3 c1e c2e
G3B3 c1e c2e
G3MP2 c2e
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) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ
hartree fock HF 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 c2ov c1ov
density functional LSDA 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    
SVWN   c1ov     c1ov   c1ov                    
BLYP c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov   c1ov c2ov c1ov c2ov        
B1B95 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  
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 c2ov c1ov
B3LYPultrafine         c1ov c2ov                     c2ov  
B3PW91 c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov   c1ov c2ov c1ov c2ov        
mPW1PW91 c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov   c1ov c2ov c1ov c2ov        
M06-2X         c1ov                        
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        
PBE1PBE         c1ov                        
HSEh1PBE         c1ov                        
TPSSh         c1ov c2ov   c1ov c2ov                    
Moller Plesset perturbation MP2 c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov c1o c1ov c2ov c1ov c2ov   c1ov c2ov    
MP2=FULL 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    
MP3         c1ov c2ov   c1o c2o                    
MP3=FULL         c1ov c2ov   c1ov c2ov                    
MP4   c2ov     c1ov c2ov       c2o                
B2PLYP         c1ov               c1ov c2ov        
Configuration interaction CID   c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov     c1ov c2ov                  
CISD   c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov     c1ov c2ov                  
Quadratic configuration interaction QCISD   c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov       c1ov c2ov          
Coupled Cluster CCD   c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2o c1ov c2ov c1ov c2ov       c1ov c2o          

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 B3LYP c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov
Moller Plesset perturbation MP2 c1ov c2ov c1ov c2ov c1o c2o c1ov c2ov c1ov c2ov c1ov c2ov

Single point energy calculations (select basis sets)
aug-cc-pVTZ
Moller Plesset perturbation MP2FC// MP2FC/6-31G* c2e
Coupled Cluster 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** cc-pVTZ
hartree fock HF 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.