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 ScF (Scandium monofluoride)

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 CBS-Q 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) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ daug-cc-pVTZ
hartree fock HF s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov   s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov s2ov
density functional LSDA s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov   s1ov s1ov s1ov   s1ov s1ov    
BLYP s1ov s1ov s1ov s1ov s1ov s2ov s1ov s1ov s1ov s1ov s1ov   s1ov s1ov s1ov          
B1B95 s1ov   s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov   s1ov s1ov s1ov   s1ov s1ov    
B3LYP s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov   s1ov s1ov s1ov s1ov s1ov s1ov s1ov  
B3LYPultrafine   s1ov     s1ov s1ov s1ov s1ov       s1ov s1ov s1ov   s1ov s1ov    
B3PW91 s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov   s1ov s1ov s1ov          
mPW1PW91 s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov   s1ov s1ov s1ov   s1ov s1ov    
M06-2X s1ov s1ov s1ov s2ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov s2ov s1ov s1ov s1ov   s1ov s1ov    
PBEPBE s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov   s1ov s1ov s1ov   s1ov s1ov    
PBEPBEultrafine   s1ov     s1ov s1ov s1ov s1ov       s1ov s1ov s1ov   s1ov s1ov    
PBE1PBE s1ov   s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov   s1ov s1ov s1ov   s1ov s1ov    
HSEh1PBE s1ov s1ov s1ov s1ov s1ov s1ov s1o s1ov s1ov s1ov   s1ov s1ov s1ov   s1ov s1ov    
TPSSh   s1ov s1ov s1ov s1ov s1ov s1ov s1ov   s1ov s2ov   s1ov s1ov s1ov   s1ov s1ov    
wB97X-D     s1ov s2ov   s1ov s2ov   s1ov s2ov   s1ov s2ov     s1ov s2ov s1ov s2ov s1ov s2ov     s1ov s2ov    
B97D3   s1ov s2ov     s1ov s2ov   s1ov s2ov   s1ov s2ov   s1ov s2ov s1ov s2ov   s1ov s2ov     s1ov s2ov   s1ov s2ov
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 aug-cc-pVQZ daug-cc-pVTZ
Moller Plesset perturbation MP2 s1ov s1ov s1ov s1ov s1ov s2ov s1ov s1ov s1ov s2ov s1ov s1ov   s1ov s1ov s1ov s1ov s1ov s1ov s1ov  
MP2=FULL s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov   s1ov s1ov s1ov s1ov s1ov s1ov s1ov  
MP3         s1ov   s1ov         s1ov s1ov s1ov          
MP3=FULL         s1ov   s1ov         s1ov s1ov s1ov          
MP4   s1ov     s1ov       s1ov     s1ov s1ov s1ov   s1ov s1ov    
MP4=FULL   s1ov     s1ov       s1ov       s1ov s1ov   s1ov s1ov    
B2PLYP s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov   s1ov s1ov s1ov   s1ov s1ov    
B2PLYP=FULL s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov   s1ov s1ov s1ov   s1ov s1ov    
B2PLYP=FULLultrafine         s1ov s2ov               s1ov s2ov s1ov s2ov     s1ov s2ov    
Configuration interaction CID   s1ov s1ov s1ov s1ov     s1ov                      
CISD   s1ov s1ov s1ov s1ov     s1ov                      
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 aug-cc-pVQZ daug-cc-pVTZ
Quadratic configuration interaction QCISD   s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov   s1ov s1ov s1ov   s1ov s1ov    
QCISD(T)         s1ov             s1ov s1ov s1ov   s1ov s1ov    
QCISD(T)=FULL         s1ov   s1ov           s1ov s1ov s1ov s1ov s1ov s1ov  
QCISD(TQ)         s1ov   s1ov           s1ov s1ov s1ov s1ov s1ov s1o  
QCISD(TQ)=FULL         s1ov   s1ov               s1dnf s1ov s1o    
Coupled Cluster CCD   s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov   s1ov s1ov s1ov   s1ov s1ov    
CCSD         s1ov             s1ov s1ov s1ov s1ov s1ov s1ov s1ov  
CCSD=FULL         s1ov             s1ov s1ov s1ov s1ov s1ov s1ov s1ov  
CCSD(T)         s1ov             s1ov s1ov s1ov s1ov s1ov s1ov s1ov  
CCSD(T)=FULL         s1ov             s1ov s1ov s1ov s1ov s1ov s1ov s1ov  
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 aug-cc-pVQZ 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 s1ov   s1ov   s1ov s1ov     s1ov s2ov
density functional B3LYP s1ov   s1ov   s1ov s1ov     s1ov s2ov
PBEPBE                 s1ov s2ov
Moller Plesset perturbation MP2 s1ov   s1ov   s1ov s1ov     s1ov s2ov
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.