National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 22May 2022
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

NIST policy on privacy, security, and accessibility.
© 2013 copyright by the U.S. Secretary of Commerce on behalf of the United States of America. All rights reserved.

The National Institute of Standards and Technology (NIST) is an agency of the U.S. Department of Commerce.

Please send questions, comments, corrections, additions and suggestions to cccbdb@nist.gov.

return to home page

III.F.2.

Completed calculations for HCCl (Chloromethylene)

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 PM3 s1c1ov s2c1ov s2c2o
composite G1 s1c1e s2c1e
G2MP2 s1c1e s2c1e
G2 s1c1e s2c1e
G3 s1c1e s2c1e
G3B3 s1c1e s2c1e
G4 s1c1e s2c1e
CBS-Q s1c1e s2c1e

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-pVQZ daug-cc-pVTZ
hartree fock HF s1c1ov s2c1ov s1c1ov s2c1ov s1c1ov s2c1ov s1c1ov s2c1ov s1c1ov s2c1ov s1c1ov s2c1ov s1c1ov s2c1ov s1c1ov s2c1ov s1c1ov s2c1ov s1c1ov s2c1ov   s1c1ov s2c1ov s1c1ov s2c1ov s1c1ov s2c1ov s1c1ov s2c1ov s1c1ov s2c1ov s1c1ov s2c1ov s1c1ov s2c1ov s1c1ov s2c1ov s2c2o
ROHF   s2c1ov s2c1ov s2c1ov s2c1ov s2c1ov s2c1ov s2c1ov s2c1ov     s2c1ov s2c1ov s2c1ov s2c1ov s2c1ov s2c1ov s2c1ov  
density functional LSDA s1c1ov s2c1ov   s1c1ov s2c1ov s1c1ov s2c1ov s1c1ov s2c1ov s1c1ov s2c1ov s1c1ov s2c1ov s1c1ov s2c1ov s1c1ov s2c1ov s1c1ov s2c1ov   s1c1ov s2c1ov s1c1ov s2c1ov s1c1ov s2c1ov   s1c1ov s2c1ov s1c1ov s2c1ov    
BLYP s1c1ov s2c1ov s1c1ov s2c1ov s1c1ov s2c1ov s1c1ov s2c1ov s1c1ov s2c1ov s2c2o s1c1ov s2c1ov s1c1ov s2c1ov s1c1ov s2c1ov s1c1ov s2c1ov s1c1ov s2c1ov   s1c1ov s2c1ov s1c1ov s2c1ov s1c1ov s2c1ov          
B1B95 s1c1ov s2c1ov   s1c1ov s2c1ov s1c1ov s2c1ov s1c1ov s2c1ov s1c1ov s2c1ov s1c1ov s2c1ov s1c1ov s2c1ov s1c1ov s2c1ov s1c1ov s2c1ov   s1c1ov s2c1ov s1c1ov s2c1ov s1c1ov s2c1ov   s1c1ov s2c1ov s1c1ov s2c1ov    
B3LYP s1c1ov s2c1ov s1c1ov s2c1ov s1c1ov s2c1ov s1c1ov s2c1ov s1c1ov s2c1ov s1c1ov s2c1ov s1c1ov s2c1ov s1c1ov s2c1ov s1c1ov s2c1ov s1c1ov s2c1ov   s1c1ov s2c1ov s1c1ov s2c1ov s1c1ov s2c1ov s1c1ov s2c1ov s1c1ov s2c1ov s1c1ov s2c1ov s1c1ov s2c1ov  
B3LYPultrafine         s1c1ov s2c1ov               s1c1ov s2c1ov s1c1ov s2c1ov   s1c1ov s2c1ov s1c1ov s2c1ov    
B3PW91 s1c1ov s2c1ov s1c1ov s2c1ov s1c1ov s2c1ov s1c1ov s2c1ov s1c1ov s2c1ov s1c1ov s2c1ov s1c1ov s2c1ov s1c1ov s2c1ov s1c1ov s2c1ov s1c1ov s2c1ov   s1c1ov s2c1ov s1c1ov s2c1ov s1c1ov s2c1ov          
mPW1PW91 s1c1ov s2c1ov s1c1ov s2c1ov s1c1ov s2c1ov s1c1ov s2c1ov s1c1ov s2c1ov s1c1ov s2c1ov s1c1ov s2c1ov s1c1ov s2c1ov s1c1ov s2c1ov s1c1ov s2c1ov   s1c1ov s2c1ov s1c1ov s2c1ov s1c1ov s2c1ov   s1c1ov s2c1ov s1c1ov s2c1ov    
M06-2X s1c1ov s2c1ov s1c1ov s2c1ov s1c1ov s2c1ov s2c2o s1c1ov s2c1ov s1c1ov s2c1ov s1c1ov s2c1ov s1c1ov s2c1ov s1c1ov s2c1ov s1c1ov s2c1ov s1c1ov s2c1ov s1c1ov s2c1ov s2c2o s1c1ov s2c1ov s1c1ov s2c1ov s1c1ov s2c1ov   s1c1ov s2c1ov s1c1ov s2c1ov    
PBEPBE s1c1ov s2c1ov s1c1ov s2c1ov s1c1ov s2c1ov s1c1ov s2c1ov s1c1ov s2c1ov s1c1ov s2c1ov s1c1ov s2c1ov s1c1ov s2c1ov s1c1ov s2c1ov s1c1ov s2c1ov   s1c1ov s2c1ov s1c1ov s2c1ov s1c1ov s2c1ov   s1c1ov s2c1ov s1c1ov s2c1ov    
PBEPBEultrafine         s1c1ov s2c1ov               s1c1ov s2c1ov s1c1ov s2c1ov   s1c1ov s2c1ov s1c1ov s2c1ov    
PBE1PBE s1c1ov s2c1ov   s1c1ov s2c1ov s1c1ov s2c1ov s1c1ov s2c1ov s1c1ov s2c1ov s1c1ov s2c1ov s1c1ov s2c1ov s1c1ov s2c1ov s1c1ov s2c1ov   s1c1ov s2c1ov s1c1ov s2c1ov s1c1ov s2c1ov   s1c1ov s2c1ov s1c1ov s2c1ov    
HSEh1PBE s1c1ov s2c1ov s1c1ov s2c1ov s1c1ov s2c1ov s1c1ov s2c1ov s1c1ov s2c1ov s1c1ov s2c1ov s1c1o s2c1o s1c1ov s2c1ov s1c1ov s2c1ov s1c1ov s2c1ov   s1c1ov s2c1ov s1c1ov s2c1ov s1c1ov s2c1ov   s1c1ov s2c1ov s1c1ov s2c1ov    
TPSSh         s1c1ov s2c1ov   s1c1ov s2c1ov     s1c1ov s2c1ov s2c2o       s1c1ov s2c1ov          
wB97X-D     s1c1ov s2c1ov s2c2o   s1c1ov s2c1ov s2c2o   s1c1ov s2c1ov s2c2o   s1c1ov s2c1ov s2c2o     s1c1ov s2c1ov s2c2o s1c1ov s2c1ov s2c2o s1c1ov s2c1ov s2c2o     s1c1ov s2c1ov s2c2o    
B97D3   s1c1ov s2c1ov s2c2o     s1c1ov s2c1ov s2c2o   s1c1ov s2c1ov s2c2o   s1c1ov s2c1ov s2c2o   s1c1ov s2c1ov s2c2o s1c1ov s2c1ov s2c2o   s1c1ov s2c1ov s2c2o     s1c1ov s2c1ov s2c2o   s1c1ov s2c1ov s2c2o
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-pVQZ daug-cc-pVTZ
Moller Plesset perturbation MP2 s1c1ov s2c1ov s1c1ov s2c1ov s1c1ov s2c1ov s1c1ov s2c1ov s1c1ov s2c1ov s2c2o s1c1ov s2c1ov s1c1ov s2c1ov s1c1ov s2c1ov s2c2o s1c1ov s2c1ov s1c1ov s2c1ov   s1c1ov s2c1ov s1c1ov s2c1ov s1c1ov s2c1ov s1c1ov s2c1ov s1c1ov s2c1ov s1c1ov s2c1ov s1c1ov s2c1ov  
MP2=FULL s1c1ov s2c1ov s1c1ov s2c1ov s1c1ov s2c1ov s1c1ov s2c1ov s1c1ov s2c1ov s1c1ov s2c1ov s1c1ov s2c1ov s1c1ov s2c1ov s1c1ov s2c1ov s1c1ov s2c1ov   s1c1ov s2c1ov s1c1ov s2c1ov s1c1ov s2c1ov s1c1ov s2c1ov s1c1ov s2c1ov s1c1ov s2c1ov s1c1ov s2c1ov  
ROMP2 s2c1ov   s2c1ov s2c1ov s2c1ov s2c1ov s2c1ov s2c1ov s2c1ov s2c1ov   s2c1ov s2c1ov s2c1ov   s2c1ov      
MP3         s1c1ov s2c1ov   s1c1o s2c1o                        
MP3=FULL         s1c1ov s2c1ov   s1c1ov s2c1ov                        
MP4   s1c1ov s2c1ov     s1c1ov s2c1ov       s1c1ov s2c1ov     s1c1ov s2c1ov s1c1ov s2c1ov s1c1ov s2c1ov   s1c1ov s2c1ov s1c1ov s2c1ov    
MP4=FULL   s1c1ov s2c1ov     s1c1ov s2c1ov       s1c1ov s2c1ov       s1c1ov s2c1ov s1c1ov s2c1ov   s1c1ov s2c1ov s1c1ov s2c1ov    
B2PLYP=FULLultrafine         s1c1ov s2c1ov s2c2o               s1c1ov s2c1ov s2c2o s1c1ov s2c1ov s2c2o     s1c1ov s2c1ov s2c2o    
Configuration interaction CID   s1c1ov s2c1ov s1c1ov s2c1ov s1c1ov s2c1ov s1c1ov s2c1ov     s1c1ov s2c1ov                      
CISD   s1c1ov s2c1ov s1c1ov s2c1ov s1c1ov s2c1ov s1c1ov s2c1ov     s1c1ov s2c1ov                      
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-pVQZ daug-cc-pVTZ
Quadratic configuration interaction QCISD   s1c1ov s2c1ov s1c1ov s2c1ov s1c1ov s2c1ov s1c1ov s2c1ov s1c1ov s2c1ov s1c1ov s2c1ov s1c1ov s2c1ov s1c1ov s2c1ov s1c1ov s2c1ov   s1c1ov s2c1ov s1c1ov s2c1ov s1c1ov s2c1ov   s1c1ov s2c1ov s1c1ov s2c1ov    
QCISD(T)         s1c1ov s2c1ov             s1c1ov s2c1ov s1c1ov s2c1ov s1c1ov s2c1ov   s1c1ov s2c1ov s1c1ov s2c1ov    
Coupled Cluster CCD   s1c1ov s2c1ov s1c1ov s2c1ov s1c1ov s2c1ov s1c1ov s2c1ov s1c1ov s2c1ov s1c1ov s2c1ov s1c1ov s2c1ov s1c1ov s2c1ov s1c1ov s2c1ov   s1c1ov s2c1ov s1c1ov s2c1ov s1c1ov s2c1ov s1c1ov s2c1ov s1c1ov s2c1ov s1c1ov s2c1ov s1c1ov s2c1ov  
CCSD         s1c1ov s2c1ov             s1c1ov s2c1ov s1c1ov s2c1ov s1c1ov s2c1ov s1c1ov s2c1ov s1c1ov s2c1ov s1c1ov s2c1ov s1c1ov s2c1ov  
CCSD=FULL         s1c1ov s2c1ov             s1c1ov s2c1ov s1c1ov s2c1ov s1c1ov s2c1ov s1c1ov s2c1ov s1c1ov s2c1ov s1c1ov s2c1ov s1c1ov s2c1o  
CCSD(T)         s1c1ov s2c1ov             s1c1ov s2c1ov s1c1ov s2c1ov s1c1ov s2c1ov s1c1ov s2c1ov s1c1ov s2c1ov s1c1ov s2c1ov s1c1ov s2c1ov  
CCSD(T)=FULL         s1c1ov s2c1ov             s1c1ov s2c1ov s1c1ov s2c1ov s1c1ov s2c1ov s1c1ov s2c1ov s1c1ov s2c1ov s1c1ov s2c1ov s1c1ov s2c1dnf  
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-pVQZ 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 s1c1ov s2c1ov s1c1ov s2c1ov s1c1ov s2c1ov s1c1ov s2c1ov s1c1ov s2c1ov s1c1ov s2c1ov     s1c1ov s2c1ov s2c2o
density functional B3LYP s1c1ov s2c1ov s1c1ov s2c1ov s1c1ov s2c1ov s1c1ov s2c1ov s1c1ov s2c1ov s1c1ov s2c1ov     s1c1ov s2c1ov s2c2o
PBEPBE                 s1c1ov s2c1ov s2c2o
Moller Plesset perturbation MP2 s1c1ov s2c1ov s1c1ov s2c1ov s1c1ov s2c1ov s1c1ov s2c1ov s1c1ov s2c1ov s1c1ov s2c1ov     s1c1ov s2c1ov s2c2o
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.