return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Resources > Info on Results > Calculations Done > One molecule

Completed calculations for CH3CH2Cl (Ethyl chloride)

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
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 aug-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 BLYP 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    
B3LYP 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      
M06-2X     ov   ov         ov ov     ov     ov    
PBEPBE ov ov ov ov ov ov ov ov ov ov ov   ov 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 cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pV(T+d)Z daug-cc-pVTZ
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 ov     ov    
MP3         ov   ov                        
MP3=FULL         ov   ov                        
MP4         ov                            
B2PLYP         ov         ov       ov     ov    
B2PLYP=FULLultrafine         ov               ov ov     ov ov  
Configuration interaction CID         ov                            
CISD   o     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 cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pV(T+d)Z daug-cc-pVTZ
Quadratic configuration interaction QCISD   ov     ov ov ov ov ov ov     ov ov     ov    
QCISD(T)         ov                            
Coupled Cluster CCD         ov               ov            
CCSD         ov         ov       ov     ov    
CCSD=FULL         ov         ov       ov     o    
CCSD(T)         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 cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-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)
6-311+G(3df,2p) cc-pVDZ cc-pVTZ aug-cc-pVDZ aug-cc-pVTZ
Moller Plesset perturbation MP2FC// HF/6-31G* e e e e e
MP2FC// B3LYP/6-31G* e e e e e
MP2FC// MP2FC/6-31G* e e e e e
MP4// HF/6-31G* e e e    
MP4// B3LYP/6-31G*   e e    
MP4// MP2/6-31G* e   e    
Coupled Cluster CCSD// HF/6-31G* e e e e  
CCSD(T)// HF/6-31G* e e e e  
CCSD// B3LYP/6-31G* e e e    
CCSD(T)// B3LYP/6-31G* e e e    
CCSD(T)//B3LYP/6-31G(2df,p)     e    
CCSD// MP2FC/6-31G* e e e e e
CCSD(T)// MP2FC/6-31G* e e e e e

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-pVDZ cc-pVTZ
hartree fock HF s1c1t1 s1c1t1 s1c1t1 s1c1t1 s1c1t1
density functional B3LYP s1c1t1 s1c1t1 s1c1t1   s1c1t1
3-21G 6-31G* 6-31+G** cc-pVDZ cc-pVTZ
Moller Plesset perturbation MP2 s1c1t1 s1c1t1 s1c1t1 s1c1t1 s1c1t1
3-21G 6-31G* 6-31+G** cc-pVDZ 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.