return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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Completed calculations for C4H8O2 (Ethene, 1,1-dimethoxy-)

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
PM3 ov
composite G1 e
G2MP2 e
G2 e
G3 e
G3B3 e
G3MP2 e
G4 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 daug-cc-pVTZ
hartree fock HF 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  
BLYP 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 o ov   ov ov  
B3LYPultrafine         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   ov           ov              
PBEPBE ov ov ov ov ov ov ov ov ov ov o     ov ov   ov  
PBEPBEultrafine         ov                          
PBE1PBE         ov                          
HSEh1PBE   ov     ov   ov             ov        
TPSSh         ov   ov     ov       ov        
wB97X-D     ov   ov   ov   ov     ov ov ov   ov    
B97D3   ov     ov   ov   ov   ov ov   ov   ov   ov
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 daug-cc-pVTZ
Moller Plesset perturbation MP2 ov ov ov ov ov ov ov ov ov ov   ov ov          
MP2=FULL         ov     ov ov                  
MP3         ov   o                      
MP3=FULL         ov   ov                      
B2PLYP         ov                 ov        
B2PLYP=FULLultrafine         ov               ov ov   ov    
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 daug-cc-pVTZ

Methods with effective core potentials (select basis sets)
CEP-31G CEP-31G* CEP-121G CEP-121G* LANL2DZ SDD cc-pVTZ-PP aug-cc-pVTZ-PP Def2TZVPP
hartree fock HF ov ov ov ov ov ov     ov
density functional B1B95 ov ov              
B3LYP ov ov ov ov ov ov     ov
PBEPBE                 ov
Moller Plesset perturbation MP2 ov ov ov ov ov ov     ov

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* e e     e
MP2FC// B3LYP/6-31G* e        
MP2FC// MP2FC/6-31G*     e e  
Coupled Cluster 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.