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Calculated electric dipole moments for BeH2 (beryllium dihydride)

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For a molecule with D∞h symmetry there are 0 components there is no electric dipole moment.
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Diople moments in Debye
Methods with predefined basis sets
semi-empirical MNDOd 0.000

Diople moments in Debye
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-pV(T+d)Z cc-pCVDZ cc-pCVTZ daug-cc-pVTZ
hartree fock HF 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
density functional LSDA 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000   0.000 0.000 0.000   0.000 0.000   0.000      
BLYP 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000   0.000 0.000     0.000            
B1B95 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000   0.000 0.000 0.000   0.000 0.000   0.000      
B3LYP 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000  
B3LYPultrafine         0.000               0.000 0.000   0.000 0.000          
B3PW91 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000   0.000       0.000            
mPW1PW91 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000   0.000 0.000 0.000   0.000 0.000   0.000      
M06-2X 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000   0.000 0.000          
PBEPBE 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000   0.000 0.000   0.000      
PBEPBEultrafine         0.000               0.000 0.000   0.000 0.000          
PBE1PBE 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000   0.000 0.000 0.000   0.000 0.000          
HSEh1PBE 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000   0.000 0.000 0.000   0.000 0.000          
TPSSh         0.000   0.000     0.000       0.000                
wB97X-D     0.000   0.000   0.000   0.000     0.000 0.000 0.000     0.000          
B97D3   0.000     0.000   0.000   0.000   0.000 0.000   0.000     0.000         0.000
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-pV(T+d)Z cc-pCVDZ cc-pCVTZ daug-cc-pVTZ
Moller Plesset perturbation MP2         0.000     0.000       0.000     0.000 0.000   0.000        
MP2=FULL     0.000 0.000           0.000   0.000 0.000 0.000 0.000 0.000 0.000 0.000        
B2PLYP=FULLultrafine         0.000               0.000 0.000     0.000          
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-pV(T+d)Z cc-pCVDZ cc-pCVTZ daug-cc-pVTZ
Quadratic configuration interaction QCISD       0.000         0.000 0.000   0.000 0.000 0.000   0.000 0.000          
Coupled Cluster CCD     0.000 0.000         0.000 0.000   0.000 0.000 0.000   0.000 0.000          
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-pV(T+d)Z cc-pCVDZ cc-pCVTZ daug-cc-pVTZ

Diople moments in Debye
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 0.000 0.000 0.000 0.000 0.000 0.000     0.000
density functional B1B95 0.000 0.000              
B3LYP 0.000 0.000 0.000 0.000 0.000 0.002     0.000
PBEPBE                 0.000
Moller Plesset perturbation MP2                 0.000
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.
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