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 C9H12 (n-propyl benzene)

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 G1 e
G2MP2 e
G2 e
G3 e
G3B3 e
G4 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 aug-cc-pVDZ aug-cc-pVTZ
hartree fock HF ov ov ov ov ov ov ov ov ov ov   ov ov ov o ov
density functional LSDA   o     o o ov ov ov o     ov ov ov o
BLYP ov ov ov ov ov ov ov ov ov ov   ov ov ov    
B1B95 o ov ov o o o o ov ov o   o ov o ov o
B3LYP ov ov ov ov ov ov ov ov ov ov   ov ov ov ov ov
B3LYPultrafine         ov               ov ov ov ov
B3PW91 ov 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 ov ov ov
M06-2X o ov ov o o o o ov ov ov   ov o ov o ov
PBEPBE ov ov ov ov ov ov ov ov ov ov   ov ov ov ov ov
PBEPBEultrafine         ov               ov ov ov ov
PBE1PBE ov ov ov ov ov ov ov ov ov ov   ov ov ov ov ov
HSEh1PBE ov ov ov ov ov ov o ov ov ov   ov ov ov ov ov
TPSSh         ov   ov     ov       ov    
wB97X-D     ov   ov   ov   ov     ov ov ov   ov
B97D3   ov     ov   ov   ov   ov ov   ov   ov
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-pVDZ aug-cc-pVTZ
Moller Plesset perturbation MP2 ov ov ov ov ov ov ov ov ov ov   ov ov ov ov ov
MP2=FULL ov ov ov ov ov ov ov ov ov ov   ov ov ov ov ov
MP3         ov   o                  
MP3=FULL         ov                      
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-pVDZ 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 ov ov ov ov ov ov     ov
density functional B3LYP ov ov ov ov ov       ov
PBEPBE                 ov
Moller Plesset perturbation MP2 ov ov o ov ov ov     ov
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.