return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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Completed calculations for C24H12 (Coronene)

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 o
PM3 o
composite G3 e
G3B3 e
CBS-Q e

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 daug-cc-pVTZ
hartree fock HF ov ov o o ov o o o ov ov   o o o o dnf dnf  
density functional LSDA   ov     ov ov o ov ov ov     ov ov   dnf dnf  
BLYP ov ov ov ov ov ov o ov ov ov   o ov ov        
B1B95 ov ov ov ov ov ov o ov ov ov   o ov ov   dnf dnf  
B3LYP ov ov ov ov ov ov o ov ov ov   o ov ov o dnf dnf  
B3LYPultrafine         o               o o   dnf dnf  
B3PW91 o o o o o o o o o o   o o o        
mPW1PW91 ov ov ov ov ov ov o ov ov ov   o ov ov   dnf dnf  
M06-2X o o ov o o o o o o o ov o o o   dnf dnf  
PBEPBE ov ov ov ov ov ov o ov ov ov   o ov ov   dnf dnf  
PBEPBEultrafine         o               o o   dnf dnf  
PBE1PBE ov ov ov ov ov ov o ov ov ov   o ov ov   dnf dnf  
HSEh1PBE o o o o o o o o o o   o o o   dnf dnf  
TPSSh                   ov                
wB97X-D     ov   ov   ov   ov     ov ov ov     o  
B97D3   ov     ov   o   ov     ov   ov     o dnf
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 daug-cc-pVTZ
Moller Plesset perturbation MP2 o       o     o o o                
MP2=FULL o       o       o o                
MP3         o                          
MP4   dnf                                
MP4=FULL         dnf                          
B2PLYP o o o o o o o o o o   o o o        
B2PLYP=FULL o o o o o o o o o o   o o o        
B2PLYP=FULLultrafine         o               o o        
Configuration interaction CID   o o o o     o                    
CISD   o o o o     o                    
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 daug-cc-pVTZ
Quadratic configuration interaction QCISD   o     o o     o dnf   dnf o          
Coupled Cluster CCD         dnf         dnf                
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 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 ov ov o ov ov ov     ov
density functional B3LYP ov ov ov ov ov ov     ov
PBEPBE                 ov
Moller Plesset perturbation MP2 o o o o o o     o
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.