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 Cl- (Chlorine atom anion)

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 s1o
PM3 s1o
composite G1 s1e
G2MP2 s1e
G2 s1e
G3 s1e
G3B3 s1e
G3MP2 s1e
G4 s1e
CBS-Q s1e

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) 6-311+G(3df,2pd) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pV(T+d)Z aug-cc-pV(T+d)Z cc-pCVDZ cc-pCVTZ daug-cc-pVTZ
hartree fock HF s1o s1o s1o s1o s1o s1o s1o s1o s1o s1o   s1o s1o s1o s1o s1o s1o s1o s1o         s1o
ROHF   s1o s1o s1o s1o s1o s1o s1o s1o         s1o s1o s1o s1o s1o s1o          
density functional LSDA s1o s1o s1o s1o s1o s1o s1o s1o s1o s1o     s1o s1o s1o   s1o s1o           s1o
SVWN   s1o     s1o s1o s1o s1o s1o s1o     s1o s1o s1o   s1o s1o           s1o
BLYP s1o s1o s1o s1o s1o s1o s1o s1o s1o s1o     s1o s1o s1o   s1o s1o           s1o
B1B95 s1o s1o s1o s1o s1o s1o s1o s1o s1o s1o s1o   s1o s1o s1o   s1o s1o     s1o s1o s1o s1o
B3LYP s1o s1o s1o s1o s1o s1o s1o s1o s1o s1o   s1o s1o s1o s1o s1o s1o s1o s1o   s1o     s1o
B3LYPultrafine   s1o s1o s1o s1o s1o s1o s1o s1o s1o s1o s1o s1o s1o s1o   s1o s1o           s1o
B3PW91 s1o s1o s1o s1o s1o s1o s1o s1o s1o s1o     s1o s1o s1o   s1o s1o           s1o
mPW1PW91 s1o s1o s1o s1o s1o s1o s1o s1o s1o s1o     s1o s1o s1o   s1o s1o s1o         s1o
M06-2X s1o s1o s1o s1o s1o s1o s1o s1o s1o s1o     s1o s1o s1o   s1o s1o           s1o
PBEPBE s1o s1o s1o s1o s1o s1o s1o s1o s1o s1o   s1o s1o s1o s1o   s1o s1o     s1o s1o s1o s1o
PBEPBEultrafine   s1o     s1o s1o s1o s1o       s1o s1o s1o s1o   s1o s1o           s1o
PBE1PBE s1o s1o s1o s1o s1o s1o s1o s1o s1o s1o     s1o s1o s1o   s1o s1o           s1o
HSEh1PBE s1o s1o s1o s1o s1o s1o s1o s1o s1o s1o     s1o s1o s1o   s1o s1o           s1o
TPSSh s1o s1o s1o s1o s1o s1o s1o s1o s1o s1o s2o     s1o s1o s1o s1o s1o s1o s1o         s1o
wB97X-D s1o s1o s1o s2o s1o s1o s2o s1o s1o s2o s1o s1o s2o s1o     s1o s2o s1o s2o s1o s2o s1o s1o s1o s2o s1o         s1o
B97D3 s1o s1o s2o s1o s1o s1o s2o s1o s1o s2o s1o s1o s2o s1o     s1o s1o s1o s1o s1o s1o s2o s1o         s1o
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) 6-311+G(3df,2pd) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pV(T+d)Z aug-cc-pV(T+d)Z cc-pCVDZ cc-pCVTZ daug-cc-pVTZ
Moller Plesset perturbation MP2 s1o s1o s1o s1o s1o s2o s1o s1o s1o s2o s1o s1o   s1o s1o s1o s1o s1o s1o s1o s1o         s1o
MP2=FULL s1o s1o s1o s1o s1o s1o s1o s1o s1o s1o     s1o s1o s1o s1o s1o s1o s1o         s1o
ROMP2 s1o s1o s1o s1o s1o s1o s1o s1o s1o s1o       s1o s1o   s1o     s1o        
MP3         s1o   s1o           s1o s1o s1o                 s1o
MP3=FULL   s1o s1o s1o s1o s1o s1o s1o s1o s1o     s1o s1o s1o   s1o s1o           s1o
MP4   s1o     s1o       s1o       s1o s1o s1o   s1o s1o           s1o
MP4=FULL   s1o     s1o       s1o         s1o s1o   s1o s1o           s1o
B2PLYP s1o s1o s1o s1o s1o s1o s1o s1o s1o s1o     s1o s1o s1o   s1o s1o           s1o
B2PLYP=FULL s1o s1o s1o s1o s1o s1o s1o s1o s1o s1o     s1o s1o s1o   s1o s1o           s1o
B2PLYP=FULLultrafine s1o s1o s1o s1o s1o s1o s1o s1o s1o s1o     s1o s1o s1o   s1o s1o           s1o
Configuration interaction CID   s1o s1o s1o s1o     s1o                               s1o
CISD   s1o s1o s1o s1o     s1o                               s1o
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) 6-311+G(3df,2pd) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pV(T+d)Z aug-cc-pV(T+d)Z cc-pCVDZ cc-pCVTZ daug-cc-pVTZ
Quadratic configuration interaction QCISD   s1o s1o s1o s1o s1o s1o s1o s1o s1o     s1o s1o s1o   s1o s1o       s1o s1o s1o
QCISD(T)         s1o     s1o         s1o s1o s1o   s1o s1o           s1o
QCISD(T)=FULL         s1o   s1o             s1o s1o s1o s1o s1o s1o         s1o
QCISD(TQ)         s1o   s1o             s1o s1o s1o s1o s1o s1o          
QCISD(TQ)=FULL         s1o   s1o             s1o s1o s1o s1o s1o s1o          
Coupled Cluster CCD   s1o s1o s1o s1o s1o s1o s1o s1o s1o     s1o s1o s1o s1o s1o s1o s1o   s1o     s1o
CCSD         s1o         s1o     s1o s1o s1o s1o s1o s1o s1o         s1o
CCSD=FULL         s1o         s1o     s1o s1o s1o s1o s1o s1o s1o         s1o
CCSD(T)         s1o s1o s1o s1o s1o s1o   s1o s1o s1o s1o s1o s1o s1o s1o         s1o
CCSD(T)=FULL         s1o   s1o           s1o s1o s1o s1o s1o s1o s1o         s1o
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) 6-311+G(3df,2pd) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pV(T+d)Z aug-cc-pV(T+d)Z cc-pCVDZ cc-pCVTZ daug-cc-pVTZ

Methods with effective core potentials (select basis sets)
CEP-31G CEP-31G* CEP-121G CEP-121G* LANL2DZ SDD
hartree fock HF s1o s1o s1o s1o s1o s1o
density functional B1B95       s1o    
B3LYP s1o s1o s1o s1o s1o s1o
B3LYPultrafine       s1o s1o  
wB97X-D s1o s1o s1o s1o s1o s1o
Moller Plesset perturbation MP2 s1o s1o s1o s1o s1o s1o
ROMP2 s1o   s1o   s1o s1o

Single point energy calculations (select basis sets)
cc-pVDZ cc-pVTZ aug-cc-pVDZ aug-cc-pVTZ
Moller Plesset perturbation MP2FC// HF/6-31G* s1e s1e s1e s1e
MP2FC// MP2FC/6-31G*       s1e
Coupled Cluster CCSD(T)// HF/6-31G* s1e s1e s1e s1e
CCSD(T)// B3LYP/6-31G*   s1e    
CCSD// MP2FC/6-31G*       s1e
CCSD(T)// MP2FC/6-31G*       s1e
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.