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Completed calculations for CuF2 (Copper difluoride)

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 G1 c1e
G2MP2 c1e
G2 c1e
CBS-Q 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-pVDZ aug-cc-pVTZ daug-cc-pVTZ
hartree fock HF c1o c2o c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov   c1ov c1ov c1ov c1ov c1ov c1ov
ROHF   c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov     c1ov c1ov c1ov c1ov c1ov  
density functional LSDA c1o c2o c1ov c1ov c1o c2o c1o c2o c1o c2o c1ov c1ov c1ov c1o c2o   c1ov c1ov c1ov c1ov c1ov  
BLYP c1o c2ov c1ov c1ov c1o c2ov c1o c2ov c1o c2ov c1ov c1ov c1ov c1o c2ov   c1ov c1ov c1ov c1ov c1ov  
B1B95 c1o   c1ov c1o c1o c1o c1o c1ov c1ov c1ov   c1ov c1ov c1ov c1dnf c1ov  
B3LYP c1o c2ov c1ov c1ov c1o c2ov c1o c2ov c1o c2ov c1o c2ov c1ov c1ov c1ov   c1ov c1ov c1ov c1ov c1ov  
B3LYPultrafine   c1ov     c1o c1o c1ov c1ov       c1ov c1ov c1ov c1ov c1ov  
B3PW91 c1o c2ov c1ov c1ov c1o c2ov c1o c2ov c1o c2ov c1o c2ov c1ov c1ov c1ov   c1ov c1ov c1ov c1ov c1ov  
mPW1PW91 c1o c2o c1ov c1ov c1o c2o c1o c2ov c1o c2ov c1o c2ov c1ov c1ov c1ov   c1ov c1ov c1ov c1ov c1ov  
M06-2X c1o c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov c2ov c1ov c1ov c1ov c1ov c1ov  
PBEPBE c1o c2ov c1ov c1ov c1o c2ov c1o c2ov c1o c2ov c1ov c1ov c1ov c1o c2ov   c1ov c1ov c1ov c1ov c1ov  
PBEPBEultrafine   c1dnf     c1dnf c1dnf c1ov c1ov       c1ov c1ov c1ov c1ov c1ov  
PBE1PBE c1o c2ov   c1ov c1o c2ov c1o c2ov c1o c2ov c1o c2ov c1ov c1ov c1ov   c1ov c1ov c1ov c1ov c1ov  
HSEh1PBE c1o c1ov c1ov c1o c1o c1o c1o c1ov c1ov c1ov   c1ov c1ov c1ov c1ov c1ov  
TPSSh   c1ov c1ov c1o c1o c1o c1ov c1ov       c1ov c1ov c1ov c1ov c1ov  
wB97X-D     c1ov   c1ov   c1ov   c1ov     c1ov c1ov c1ov   c1ov  
B97D3   c1ov     c1o   c1ov   c1ov   c1ov c1ov   c1ov   c1ov c1ov c2ov
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 daug-cc-pVTZ
Moller Plesset perturbation MP2 c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov   c1ov c1ov c1ov c1ov c1ov  
MP2=FULL c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov   c1ov c1ov c1ov c1ov c1ov  
ROMP2 c1ov   c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov   c1ov c1ov c1ov c1ov    
MP3         c1ov   c1ov         c1ov c1ov c1ov      
MP3=FULL         c1ov   c1ov         c1ov c1ov c1ov      
MP4   c1ov     c1ov       c1ov     c1ov c1ov c1ov c1ov c1ov  
MP4=FULL   c1ov     c1ov       c1ov       c1ov c1ov c1ov c1ov  
B2PLYP c1o c1ov c1ov c1o c1o c1o c1ov c1ov c1ov c1ov   c1ov c1ov c1ov c1ov c1ov  
B2PLYP=FULL c1o c1ov c1ov c1o c1o c1o c1ov c1ov c1ov c1ov   c1ov c1ov c1ov c1ov c1ov  
B2PLYP=FULLultrafine c1o c1ov c1ov c1o c1o c2ov c1o c1ov c1ov c1ov c1ov   c1ov c1ov c2ov c1ov c2ov c1ov c1ov c2ov  
Configuration interaction CID   c1ov c1ov c1ov c1ov     c1ov                  
CISD   c1ov c1ov c1ov c1ov     c1ov                  
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 daug-cc-pVTZ
Quadratic configuration interaction QCISD   c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov   c1ov c1ov c1ov c1ov c1ov  
QCISD(T)         c1ov     c1ov       c1ov c1ov c1ov c1ov c1ov  
QCISD(T)=FULL         c1ov   c1ov           c1ov c1ov c1ov c1ov  
QCISD(TQ)         c1ov   c1ov           c1ov c1ov c1ov c1dnf  
QCISD(TQ)=FULL         c1ov   c1ov           c1ov c1dnf c1dnf    
Coupled Cluster CCD   c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov   c1ov c1ov c1ov c1ov c1ov  
CCSD         c1ov         c1ov   c1ov c1ov c1ov c1ov c1ov  
CCSD=FULL         c1ov         c1ov   c1ov c1ov c1ov c1ov c1ov  
CCSD(T)         c1ov c1ov   c1ov       c1ov c1ov c1ov c1ov c1ov  
CCSD(T)=FULL         c1ov             c1ov c1ov c1ov c1ov c1ov  
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 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 c1ov   c1ov   c1ov c1ov     c1ov
density functional B3LYP c1ov   c1ov   c1ov c1ov     c1ov
PBEPBE                 c1ov
Moller Plesset perturbation MP2 c1ov   c1ov   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.