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III.F.2.

Completed calculations for Ne2 (Neon dimer)

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) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ
hartree fock HF ov o o o 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 o ov ov ov ov ov ov   o ov        
B1B95 ov o o 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  
PBEPBE ov 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   ov ov  
TPSSh         ov   ov           ov        
Moller Plesset perturbation MP2 o ov ov ov ov ov ov ov ov ov ov ov ov ov ov ov ov
MP2=FULL o 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        
Configuration interaction CID   o o o ov     ov                  
CISD   o o   ov     ov                  
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

Methods with effective core potentials (select basis sets)
CEP-31G CEP-31G* CEP-121G CEP-121G* LANL2DZ SDD
hartree fock HF ov   ov   ov ov
density functional B3LYP ov   ov   ov ov
Moller Plesset perturbation MP2 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.