National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 17bSeptember 2015
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
composite G1 s1e
G2MP2 s1e
G2 s1e
G3 s1e
G3B3 s1e
G3MP2 s1e
G4 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
hartree fock HF 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          
SVWN                         s1o                    
BLYP 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
B3LYP 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          
B3PW91 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        
M06-2X     s1o   s1o                                    
PBEPBE s1o s1o s1o s1o s1o s1o s1o s1o s1o s1o   s1o   s1o s1o   s1o s1o     s1o s1o s1o
PBEPBEultrafine   s1o         s1o         s1o           s1o          
HSEh1PBE         s1o                                    
TPSSh         s1o   s1o     s1o s2o         s1o                
wB97X-D     s1o s2o   s1o s2o       s1o s2o           s1o s2o     s1o s2o          
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
Moller Plesset perturbation MP2 s1o s1o s1o s1o s1o s2o s1o s1o s1o s2o 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        
ROMP2 s1o s1o s1o s1o s1o s1o s1o s1o s1o s1o       s1o s1o   s1o     s1o      
MP3         s1o   s1o                                
MP3=FULL         s1o   s1o                                
MP4   s1o     s1o       s1o           s1o     s1o          
B2PLYP                             s1o                
Configuration interaction CID   s1o s1o s1o s1o     s1o                              
CISD   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
Quadratic configuration interaction QCISD   s1o s1o s1o s1o s1o s1o s1o s1o s1o       s1o s1o   s1o s1o       s1o s1o
QCISD(T)         s1o                 s1o s1o                
Coupled Cluster CCD   s1o s1o s1o s1o s1o s1o s1o s1o s1o       s1o s1o s1o s1o s1o s1o   s1o    
CCSD         s1o                 s1o s1o                
CCSD(T)         s1o             s1o   s1o s1o s1o s1o s1o s1o        
CCSD(T)=FULL         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

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  
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.