return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Resources > Info on Results > Calculations Done > One molecule

Completed calculations for C60 (Buckminsterfullerene)

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 ov

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