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Completed calculations for Ne2 (Neon diatomic)

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