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 CHCl2CHCl2 (Ethane, 1,1,2,2-tetrachloro-)

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 c1o
PM3 c1o
composite G1 c1e
G2MP2 c1e
G2 c1e
G3 c1e
G3B3 c1e
G4 c1e
CBS-Q c1e

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 c1o c1o c1o c1o c1o c2ov c1o c1o c1o c1o c1o c1o c1o c1o c1o c1o c1o c1o
density functional LSDA                                 c1o
BLYP c1o c1o c1o c1o c1o c1o c1o c1o c1o c1o c1o c1o c1o c1o c1o c1o c1o
B1B95 c1o c1o c1o c1o c1o c1o c1o c1o c1o c1o c1o c1o c1o c1o c1o c1o c1o
B3LYP c1o c1o c1o c1o c1o c1o c1o c1o c1o c1o c1o c1o c1o c1o c1o c1o c1o
B3LYPultrafine   c1o     c1o c1o c1o c1o   c1o c1o c1o c1o c1o c1o c1o c1o
B3PW91 c1o c1o c1o c1o c1o c1o c1o c1o c1o c1o c1o c1o c1o c1o c1o c1o c1o
mPW1PW91 c1o c1o c1o c1o c1o c1o c1o c1o c1o c1o c1o c1o c1o c1o c1o c1o c1o
M06-2X c1o c1o c1o c1o c1o c1o c1o c1o c1o c1o c1o c1o c1o c1o c1o c1o c1o
PBEPBE c1o c1o c1o c1o c1o c1o c1o c1o c1o c1o c1o c1o c1o c1o c1o c1o c1o
PBEPBEultrafine   c1o     c1o c1o c1o c1o   c1o c1o c1o c1o c1o c1o c1o c1o
PBE1PBE c1o c1o c1o c1o c1o c1o c1o c1o c1o c1o c1o c1o c1o c1o c1o c1o c1o
HSEh1PBE c1o c1o c1o c1o c1o c1o c1o c1o c1o c1o c1o c1o c1o c1o c1o c1o c1o
TPSSh c1o c1o c1o c1o c1o c1o c1o c1o c1o c1o c1o c1o c1o c1o c1o c1o c1o
wB97X-D c1o c1o c1o c1o c1o c1o c1o c1o c1o c1o c1o c1o c1o c1o c1o c1o c1o
B97D3 c1o c1o c1o c1o c1o c1o c1o c1o c1o c1o c1o c1o c1o c1o c1o c1o c1o
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
Moller Plesset perturbation MP2 c1o c1o c1o c1o c1o c1o c1o c1o c1o c1o c1o c1o c1o c2ov c1o c1o c1o
MP2=FULL c1o c1o c1o c1o c1o c1o c1o c1o c1o c1o c1o c1o c1o c1o c1o c1o c1o
MP3         c1o   c1o       c1o c1o c1o c1o     c1o
MP3=FULL                     c1o       c1o c1o  
MP4   c1o     c1o       c1o   c1o c1o c1o c1o c1o    
MP4=FULL   c1o     c1o       c1o   c1o   c1o c1o c1o c1o c1o
B2PLYP c1o c1o c1o c1o c1o c1o c1o c1o c1o c1o c1o c1o c1o c1o c1o c1o c2ov c1o
B2PLYP=FULL c1o c1o c1o c1o c1o c1o c1o c1o c1o c1o c1o c1o c1o c1o c1o c1o c1o
B2PLYP=FULLultrafine c1o c1o c1o c1o c1ov c1o c1o c1o c1o c1o c1o c1o c1ov c1ov c1o c1ov c1o
Configuration interaction CID   c1o c1o c1o c1o     c1o     c1o   c1o c1o     c1o
CISD   c1o c1o c1o c1o     c1o     c1o   c1o c1o     c1o
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
Quadratic configuration interaction QCISD   c1o c1o c1o c1o c1o c1o c1o c1o c1o c1o c1o c1o c1o c1o c1o c1o
QCISD(T)         c1o     c1o     c1o c1o c1o c1o c1o   c1o
QCISD(T)=FULL         c1o           c1o   c1o c1o c1o   c1o
Coupled Cluster CCD   c1o c1o c1o c1o c1o c1o c1o c1o c1o c1o c1o c1o c1o c1o c1o c1o
CCSD         c1o c1o c1o c1o c1o c1o   c1o c1o c1o c1o c1o c1o
CCSD=FULL         c1o         c1o c1o c1o c1o c1o c1o c1o c1o
CCSD(T)         c1o c1o c1o c1o c1o c1o c1o c1o c1o c1o c1o c1o c1o
CCSD(T)=FULL         c1o           c1o c1o c1o c1o c1o   c1o
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

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 c1o c1o c1o c1o c1o c1o     c1o
density functional BLYP                 c1o
B1B95                 c1o
B3LYP c1o c1o c1o c1o c1o c1o     c1o
B3LYPultrafine                 c1o
B3PW91                 c1o
mPW1PW91                 c1o
M06-2X                 c1o
PBEPBE                 c1o
PBEPBEultrafine                 c1o
PBE1PBE                 c1o
HSEh1PBE                 c1o
TPSSh                 c1o
wB97X-D c1o c1o c1o c1o c1o c1o     c1o
B97D3                 c1o
Moller Plesset perturbation MP2 c1o c1o c1o c1o c1o c1o     c1o
MP2=FULL                 c1o
MP3                 c1o
MP4                 c1o
MP4=FULL                 c1o
B2PLYP                 c1o
B2PLYP=FULL                 c1o
B2PLYP=FULLultrafine                 c1o
Configuration interaction CID                 c1o
CISD                 c1o
Quadratic configuration interaction QCISD                 c1o
QCISD(T)                 c1o
QCISD(T)=FULL                 c1o
Coupled Cluster CCD                 c1o
CCSD                 c1o
CCSD=FULL                 c1o
CCSD(T)                 c1o
CCSD(T)=FULL                 c1o

Barriers to internal rotation or inversion


Methods with predefined basis sets

Methods with standard basis sets
6-31G* cc-pVTZ aug-cc-pVTZ aug-cc-pCVTZ
hartree fock HF s1c1t1 s1c1t1    
density functional B3LYP s1c1t1 s1c1t1    
wB97X-D s1c1t1 s1c1t1 s1c1t1  
B97D3 s1c1t1 s1c1t1    
6-31G* cc-pVTZ aug-cc-pVTZ aug-cc-pCVTZ
Moller Plesset perturbation MP2 s1c1t1 s1c1t1 s1c1t1  
MP2=FULL       s1c1t1
B2PLYP     s1c1t1  
Coupled Cluster CCSD s1c1t1 s1c1t1    
6-31G* cc-pVTZ aug-cc-pVTZ aug-cc-pCVTZ
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.