National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 22May 2022
NIST Standard Reference Database 101
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XXH-bond dimers
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III.F.2.

Completed calculations for CHCl2 (dichloromethyl radical)

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
composite G1 c1e c2e
G2MP2 c1e c2e
G2 c1e c2e
G3 c1e c2e
G3B3 c1e 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) 6-311+G(3df,2p) TZVP cc-pVDZ cc-pVTZ aug-cc-pVDZ aug-cc-pVTZ daug-cc-pVTZ
hartree fock HF c1o c2ov c1o c2ov c1o c2ov c1o c2ov c1o c2ov c1o c2ov c1o c2ov c1o c2ov c1o c2ov c1o c2ov   c1o c2ov c1o c2ov c1o c2ov c1o c2ov c1o c2ov c1o
ROHF   c1o c2ov c1o c2ov c1o c2ov c1o c2ov c1o c2ov c1o c2ov c1o c2ov c1o c2ov     c1o c2ov c1o c2ov c1o c2ov c1o c2ov c1o c2ov  
density functional LSDA c1o c2ov   c1ov c2ov c1o c2ov c1o c2ov c1o c2ov c1o c2ov c1o c2ov c1o c2ov c1o c2ov   c1o c2ov c1o c2ov c1o c2ov c1o c2ov c1o c2ov  
BLYP c1o c2ov c1o c2ov c1o c2ov c1o c2ov c1o c2ov c1o c2ov c1o c2ov c1o c2ov c1o c2ov c1o c2ov   c1o c2ov c1o c2ov c1o c2ov c1o c2ov c1o c2ov  
B1B95 c1o c2ov   c1o c2ov c1o c2ov c1o c2ov c1o c2ov c1o c2ov c1o c2ov c1o c2ov c1o c2ov   c1o c2ov c1o c2ov c1o c2ov c1o c2ov c1o c2ov  
B3LYP c1o c2ov c1o c2ov c1o c2ov c1o c2ov c1o c2ov c1o c2ov c1o c2ov c1o c2ov c1o c2ov c1o c2ov   c1o c2ov c1o c2ov c1o c2ov c1o c2ov c1o c2ov  
B3LYPultrafine   c1o c2ov     c1o c2ov c1o c2ov c1o c2ov c1o c2ov       c1o c2ov c1o c2ov c1o c2ov c1o c2ov c1o c2ov  
B3PW91 c1o c2ov c1o c2ov c1o c2ov c1o c2ov c1o c2ov c1o c2ov c1o c2ov c1o c2ov c1o c2ov c1o c2ov   c1o c2ov c1o c2ov c1o c2ov c1o c2ov c1o c2ov  
mPW1PW91 c1o c2ov c1o c2ov c1o c2ov c1o c2ov c1o c2ov c1o c2ov c1o c2ov c1o c2ov c1o c2ov c1o c2ov   c1o c2ov c1o c2ov c1o c2ov c1o c2ov c1o c2ov  
M06-2X c1o c2ov c1o c2ov c1o c2ov c1o c2ov c1o c2ov c1o c2ov c1o c2ov c1o c2ov c1o c2ov c1o c2ov c1o c2ov c1o c2ov c1o c2ov c1o c2ov c1o c2ov c1o c2ov  
PBEPBE c1o c2ov c1o c2ov c1o c2ov c1o c2ov c1o c2ov c1o c2ov c1o c2ov c1o c2ov c1o c2ov c1o c2ov   c1o c2ov c1o c2ov c1o c2ov c1o c2ov c1o c2ov  
PBEPBEultrafine   c1o c2ov     c1o c2ov c1o c2ov c1o c2ov c1o c2ov       c1o c2ov c1o c2ov c1o c2ov c1o c2ov c1o c2ov  
PBE1PBE c1o c2ov   c1o c2ov c1o c2ov c1o c2ov c1o c2ov c1o c2ov c1o c2ov c1o c2ov c1o c2ov   c1o c2ov c1o c2ov c1o c2ov c1o c2ov c1o c2ov  
HSEh1PBE c1o c2ov c1o c2ov c1o c2ov c1o c2ov c1o c2ov c1o c2ov c1o c2ov c1o c2ov c1o c2ov c1o c2ov   c1o c2ov c1o c2ov c1o c2ov c1o c2ov c1o c2ov  
TPSSh c1o c2ov c1o c2ov c1o c2ov c1o c2ov c1o c2ov c1o c2ov c1o c2ov c1o c2ov c1o c2ov c1o c2ov   c1o c2ov c1o c2ov c1o c2ov c1o c2ov c1o c2ov  
wB97X-D c1o c2ov c1o c2ov c1o c2ov c1o c2ov c1o c2ov c1o c2ov c1o c2ov c1o c2ov c1o c2ov c1o c2ov   c1o c2ov c1o c2ov c1o c2ov c1o c2ov c1o c2ov  
B97D3                     c1o           c1o c2ov
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 c1o c2ov c1o c2ov c1o c2ov c1o c2ov c1o c2ov c1o c2ov c1o c2ov c1o c2ov c1o c2ov c1o c2ov   c1o c2ov c1o c2ov c1o c2ov c1o c2ov c1o c2ov  
MP2=FULL c1o c2ov c1o c2ov c1o c2ov c1o c2ov c1o c2ov c1o c2ov c1o c2ov c1o c2ov c1o c2ov c1o c2ov   c1o c2ov c1o c2ov c1o c2ov c1o c2ov c1o c2ov  
ROMP2 c1o c2ov   c1o c2ov c1o c2ov c1o c2ov c1o c2ov c1o c2ov c1o c2ov c1o c2ov c1o c2ov   c1o c2ov c1o c2ov c1o c2ov c1o c2ov    
MP3         c1o c2ov   c1o c2ov         c1o c2ov c1o c2ov c1o c2ov      
MP3=FULL   c1o c2ov c1o c2ov c1o c2ov c1o c2ov c1o c2ov c1o c2ov c1o c2ov c1o c2ov c1o c2ov   c1o c2ov c1o c2ov c1o c2ov c1o c2ov c1o c2ov  
MP4   c1o c2ov     c1o c2ov       c1o c2ov     c1o c2ov c1o c2ov c1o c2ov c1o c2ov c1o c2ov  
MP4=FULL   c1o c2ov     c1o c2ov       c1o c2ov       c1o c2ov c1o c2ov c1o c2ov c1o c2ov  
B2PLYP c1o c2ov c1o c2ov c1o c2ov c1o c2ov c1o c2ov c1o c2ov c1o c2ov c1o c2ov c1o c2ov c1o c2ov   c1o c2ov c1o c2ov c1o c2ov c1o c2ov c1o c2ov  
B2PLYP=FULL c1o c2ov c1o c2ov c1o c2ov c1o c2ov c1o c2ov c1o c2ov c1o c2ov c1o c2ov c1o c2ov c1o c2ov   c1o c2ov c1o c2ov c1o c2ov c1o c2ov c1o c2ov  
B2PLYP=FULLultrafine c1o c2ov c1o c2ov c1o c2ov c1o c2ov c1o c2ov c1o c2ov c1o c2ov c1o c2ov c1o c2ov c1o c2ov   c1o c2ov c1o c2ov c1o c2ov c1o c2ov c1o c2ov  
Configuration interaction CID   c1o c2ov c1o c2ov c1o c2ov c1o c2ov     c1o c2ov                  
CISD   c1o c2ov c1o c2ov c1o c2ov c1o c2ov     c1o c2ov                  
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   c1o c2ov c1o c2ov c1o c2ov c1o c2ov c1o c2ov c1o c2ov c1o c2ov c1o c2ov c1o c2ov   c1o c2ov c1o c2ov c1o c2ov c1o c2ov c1o c2ov  
QCISD(T)         c1o c2ov     c1o c2ov       c1o c2ov c1o c2ov c1o c2ov c1o c2ov c1o c2ov  
QCISD(T)=FULL         c1o c2ov   c1o c2ov           c1o c2ov c1o c2ov c1o c2ov c1o c2ov  
Coupled Cluster CCD   c1o c2ov c1o c2ov c1o c2ov c1o c2ov c1o c2ov c1o c2ov c1o c2ov c1o c2ov c1o c2ov   c1o c2ov c1o c2ov c1o c2ov c1o c2ov c1o c2ov  
CCSD         c1o c2ov         c1o c2ov   c1o c2ov c1o c2ov c1o c2ov c1o c2ov c1o c2ov  
CCSD=FULL         c1o c2ov         c1o c2ov   c1o c2ov c1o c2ov c1o c2ov c1o c2ov c1o c2ov  
CCSD(T)         c1o c2ov c1o c2ov   c1o c2ov       c1o c2ov c1o c2ov c1o c2ov c1o c2ov c1o c2ov  
CCSD(T)=FULL         c1o c2ov             c1o c2ov c1o c2ov c1o c2ov c1o c2ov c1o c2ov  
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 c1o c2ov c1o c2ov c1o c2ov c1o c2ov c1o c2ov c1o c2ov     c1o
density functional B3LYP c1o c2ov c1o c2ov c1o c2ov c1o c2ov c1o c2ov c1o c2ov     c1o
PBEPBE                 c1o
wB97X-D c1o c2ov c1o c2ov c1o c2ov c1o c2ov c1o c2ov c1o c2ov      
Moller Plesset perturbation MP2 c1o c2ov c1o c2ov c1o c2ov c1o c2ov c1o c2ov c1o c2ov     c1o
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.