National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 18October 2016
NIST Standard Reference Database 101
IIntroduction
IIExperimental data
IIICalculated data
IVData comparisons
VCost comparisons
VIInput and output files
VIITutorials and Units
VIIILinks to other sites
IXFeedback
XOlder CCCBDB versions
XIIGeometries
XIII Vibrations
XIVReaction data
XVEntropy data
XVIBibliographic data
XVIIIon data
XVIIIBad calculations
XIXIndex of properties
XXH-bond dimers
XXIOddities

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III.F.2.

Completed calculations for CH2Cl (chloromethyl 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 c2e
G3 c2e
G3B3 c2e
G4 c1e c2e
CBS-Q 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) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pV(D+d)Z cc-pV(T+d)Z
hartree fock HF c2o c2o c2o c2o c1ov c2o c2o c2o c2o c2o c2o c1ov c2o c2o c2o c2o c2o c2o c1ov c1ov
ROHF   c2o c2o c2o c2o c2o c2o c2o c2o     c2o c2o c2o c2o c2o c2o   c1ov
density functional LSDA c2o c2ov c2ov c2ov c2ov c2ov c2ov c2ov c2ov c2ov   c2ov c2ov   c2ov c2ov     c1ov
SVWN                     c1ov                
BLYP c2o c2o c2ov c2ov c1ov c2o c2o c2ov c2o c2ov c2o   c2o c2ov           c1ov
B1B95 c2o c2ov c2ov c2ov c2o c2o c2ov c2o c2ov c2ov   c2o c2ov   c2ov c2ov     c1ov
B3LYP c2o c2o c2ov c2ov c2o c2o c2ov c2o c2ov c2o c1ov c2o c2ov c2ov c2ov c2ov c2ov c1ov c1ov
B3LYPultrafine         c2o                     c1ov c2ov      
B3PW91 c2o c2o c2ov c2ov c2ov c2ov c2ov c2ov c2ov c2ov   c2o c2ov           c1ov
mPW1PW91 c2o c2o c2ov c2ov c2ov c2ov c2ov c2ov c2ov c2ov   c2o c2ov   c2ov c2ov     c1ov
M06-2X     c1ov c2o                               c1ov
PBEPBE c2o c2o c2ov c2ov c2ov c2ov c2ov c2ov c2ov c2ov   c2o c2ov   c2ov c2ov   c1ov c1ov
HSEh1PBE                                     c1ov
TPSSh         c1ov c2o   c1ov c2ov     c1ov c2o     c1ov c2o            
wB97X-D     c1ov c2ov   c1ov c2o   c1ov c2ov   c1ov c2o   c1ov c2ov c1ov c2ov c1ov c2o     c1ov c2o      
B97D3   c1ov c2o     c1ov c2o   c1o c2o   c1ov c2o             c1ov c2ov      
STO-3G 3-21G 3-21G* 6-31G 6-31G* 6-31G** 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pV(D+d)Z cc-pV(T+d)Z
Moller Plesset perturbation MP2 c2o c2o c2o c2o c1ov c2o c2o c2o c1ov c2o c2o c2o c1ov c2o c2o c2o c2o c2o c2o c1ov c1ov
MP2=FULL c2o c2o c2o c2o c2o c2o c2o c2o c2o c2o   c2o c2ov c2o c2o c1ov c2o c2o c1ov c1ov
MP3         c2o   c1o c2o                        
MP3=FULL         c1ov c2o   c1ov c2o                        
MP4   c2o     c2o       c2o       c2ov           c1ov
B2PLYP                         c1ov c2ov            
Configuration interaction CID   c2o c2o c2o c2o     c2o                      
CISD   c2o c2o c2o c2o     c2o                      
STO-3G 3-21G 3-21G* 6-31G 6-31G* 6-31G** 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pV(D+d)Z cc-pV(T+d)Z
Quadratic configuration interaction QCISD   c2o c2ov c2o c2o c2o c2o c2o c2o c2o   c2o c2ov   c2o c2o   c1ov c1ov
QCISD(T)         c2o             c2o c2ov            
Coupled Cluster CCD   c2o c2ov c2o c2o c2o c2o c2o c2o c2o   c2o c2ov   c2o c2o   c1ov c1ov
CCSD         c2o             c2o c2ov            
CCSD(T)         c2o             c2o c2ov   c2o c2o   c1ov  
CCSD(T)=FULL         c2o             c2o c2ov   c2o c2ov   c1ov c1ov
STO-3G 3-21G 3-21G* 6-31G 6-31G* 6-31G** 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pV(D+d)Z cc-pV(T+d)Z

Methods with effective core potentials (select basis sets)
CEP-31G CEP-31G* CEP-121G CEP-121G* LANL2DZ SDD
hartree fock HF c2o c2o c2o c2o c2o c2o
density functional B3LYP c2ov c2o c2ov c2o c2ov c2ov
Moller Plesset perturbation MP2 c2o c2o c2o c2o c2o c2o
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.