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
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XOlder CCCBDB versions
XIIGeometries
XIII Vibrations
XIVReaction data
XVEntropy data
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XIXIndex of properties
XXH-bond dimers
XXIOddities
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III.F.2.

Completed calculations for C14H10 (Anthracene)

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 c1ov
composite G1 c1e
G2MP2 c1e
G2 c1e
G3 c1e
G3B3 c1e
G3MP2 c1e
G4 c1e
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-pVTZ
hartree fock HF c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov       c1ov c1ov c1ov  
density functional LSDA         c1ov                    
BLYP c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov         c1ov c1ov  
B1B95 c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov         c1ov c1ov  
B3LYP c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov   c1ov   c1ov c1ov c1ov  
B3LYPultrafine         c1ov                    
B3PW91 c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov         c1ov c1ov  
mPW1PW91 c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov         c1ov c1o  
M06-2X     c1ov   c1ov                    
PBEPBE c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov         c1ov c1ov  
PBE1PBE         c1ov                    
HSEh1PBE   c1ov     c1ov   c1ov             c1ov  
TPSSh         c1ov   c1ov     c1ov       c1ov  
wB97X-D     c1ov   c1ov   c1ov   c1ov     c1ov c1ov c1ov c1ov
B97D3   c1ov     c1ov   c1ov   c1ov   c1ov c1ov   c1ov c1o
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-pVTZ
Moller Plesset perturbation MP2 c1ov c1ov c1ov c1o c1o c2ov c1o c1o c2o c1o       c1o c1ov c1o  
MP2=FULL c1ov c1ov c1ov c1o c1o c2ov c1o c1o c2o c1o         c1ov c1o  
MP3         c1o   c1o                
MP3=FULL         c1ov   c1o                
B2PLYP         c1ov                 c1ov  
Configuration interaction CID         c1o                    
CISD         c1o                    
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-pVTZ
Quadratic configuration interaction QCISD         c1o                    
Coupled Cluster CCD         c1o                    
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-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 c1ov c1ov c1ov c1ov c1ov c1ov     c1ov
density functional B3LYP c1ov c1ov c1ov c1ov c1ov c1ov     c1ov
Moller Plesset perturbation MP2 c1o c2o c1ov c1o c1o c1ov c1ov     c1ov
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.