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Completed calculations for C3H5Cl (1-Propene, 3-chloro-)

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
PM3 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 daug-cc-pVTZ
hartree fock HF ov ov ov ov ov ov ov ov ov ov ov o ov ov ov ov ov
density functional 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  
B3LYP ov ov ov ov ov ov ov ov ov ov   o ov ov ov ov  
B3LYPultrafine         ov                     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     ov   o           o            
PBEPBE ov ov ov ov ov ov ov ov ov ov     ov ov   ov  
PBE1PBE         o                        
HSEh1PBE   o     o   o             o      
TPSSh         ov   ov     ov       ov      
wB97X-D     ov   ov   ov   ov     ov ov ov   ov  
B97D3   ov     ov   ov   ov   ov ov   ov   ov o
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 daug-cc-pVTZ
Moller Plesset perturbation MP2 ov 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     ov       ov                
B2PLYP         o                 ov      
B2PLYP=FULLultrafine         ov                     o  
Configuration interaction CID   ov ov ov ov     ov                  
CISD   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 daug-cc-pVTZ
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                        
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 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)
6-311+G(3df,2p) cc-pVDZ cc-pVTZ aug-cc-pVDZ aug-cc-pVTZ
Moller Plesset perturbation MP2FC// HF/6-31G* e   e    
MP2FC// B3LYP/6-31G*   e e    
MP2FC// MP2FC/6-31G*     e e e
MP4// HF/6-31G* e   e    
MP4// B3LYP/6-31G*   e e    
MP4// MP2/6-31G*     e    
Coupled Cluster CCSD// MP2FC/6-31G*       e e
CCSD(T)// MP2FC/6-31G*         e

Barriers to internal rotation or inversion


Methods with predefined basis sets

Methods with standard basis sets
cc-pVTZ
density functional B3LYP s1c1t1
cc-pVTZ
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.