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III.F.2.

Completed calculations for Be2 (Beryllium 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
semi-empirical AM1 s2o
PM3 s2o
composite G1 s1e s2e
G2MP2 s1e s2e
G2 s1e s2e
G3 s2e
CBS-Q s2e
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 cc-pCVDZ cc-pCVTZ
hartree fock HF   s2ov s2ov s2ov s1o s2ov s2ov s2ov s2ov s2ov s1ov s2ov s1ov s2ov s2ov s2ov   s2ov      
density functional SVWN   s1ov     s1ov   s1ov                          
BLYP   s2ov s2ov s2ov s2ov s2ov s2ov s2ov s2ov s1ov     s2ov     s2ov        
B1B95 s2ov s2ov s2ov s2ov s2ov s2ov s1ov s2ov s2ov s2ov     s2ov s2ov   s2ov        
B3LYP s2ov s2ov s2ov s2ov s2ov s2ov s2ov s2ov s2ov s1ov s1ov s1ov s1ov s2ov     s1ov s1ov    
B3LYPultrafine         s2ov                              
B3PW91   s2ov s2ov s2ov s2ov s2ov s2ov s2ov s2ov s1ov     s2ov s2ov   s2ov        
mPW1PW91 s2ov s2ov s1ov s2ov s2ov s2ov s2ov s2ov s2ov             s2ov        
M06-2X         s1ov                              
PBEPBE   s1ov     s1ov s1ov s1ov s1ov s2ov s1ov s1ov   s1ov s1ov            
PBEPBEultrafine         s1ov                              
HSEh1PBE         s1ov                              
Moller Plesset perturbation MP2FC   s2ov s2ov s2ov s2ov s2ov s2ov s2ov s2ov s1ov   s1ov s2ov s2ov   s2ov s2ov   s2ov s2ov
MP2FU   s2ov     s2ov s2ov s2ov s2ov s2ov       s2ov s2ov     s2ov   s2ov s2ov
MP3         s1ov                              
MP4         s2ov     s2ov                        
B2PLYP         s1ov   s1ov                          
Configuration interaction CID         s2ov     s2ov                        
CISD         s2ov                              
Quadratic configuration interaction QCISD   s2ov     s2ov   s1ov s2ov                        
Coupled Cluster CCD         s2ov     s2ov                        
CCSD         s2ov     s2ov                        
CCSD(T)         s2ov s2ov   s2ov     s2ov   s2ov s2ov   s2ov s2ov   s2ov s2ov
CCSD(T)=FULL         s2ov               s2ov s2ov   s2ov s2ov   s2ov s2ov
Methods with effective core potentials (select basis sets)
CEP-31G CEP-31G* CEP-121G CEP-121G* LANL2DZ SDD
hartree fock HF s2ov s2ov s2ov s2ov s2ov s2ov
density functional B1B95 s1ov          
B3LYP s2ov s2ov s2ov s2ov s2ov s2ov
Moller Plesset perturbation MP2FC s2ov s2ov s2ov s2ov s2ov s2ov
Single point energy calculations (select basis sets)
6-311+G(3df,2p) cc-pVDZ cc-pVTZ aug-cc-pVTZ
Moller Plesset perturbation MP2FC// HF/6-31G* s2e      
MP2FC// B3LYP/6-31G*     s2e  
MP2FC// MP2FC/6-31G*       s2e
MP4// HF/6-31G* s1e   s1e  
MP4// B3LYP/6-31G*   s1e s1e  
MP4// MP2/6-31G*     s1e  
Coupled Cluster CCSD(T)// HF/6-31G* s2e      
CCSD(T)// B3LYP/6-31G* s1e   s2e  
CCSD(T)// MP2FC/6-31G* s1e     s2e
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.