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III.D.10.

Calculated singlet - triplet Gaps for Ge2 (Germanium dimer)

Vibrational zero-point energy (zpe) has not been included. Click on an entry for details including zpe.
singlet - triplet gaps in kJ mol-1.
Negative values indicate that the triplet state has a lower energy than the singlet state.
Methods with predefined basis sets
composite G1 -36
G2MP2 -37
G2 -38
G3B3 -47

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         -110                        
ROHF   -94 -109 -95 -110 -110 -108 -106 -106   -107 -107 -107 -107 -108 -107 -107
density functional SVWN   -65     -69 -69 -68 -66 -66 -68   -67 -65   -67 -65  
B1B95 30 -55 -55 -65 -59 -59 -55 -51 -51 -64 -51 -52 -51   -49 -51  
B3LYP 122 -62 -68 -63 -69 -69 -67 -65 -65 -68 -66 -67 -65 -64 -66 -64 -64
B3LYPultrafine         -69                        
M06-2X -94 -73 -54 -82 -57 -57 -54 -51 -51 -63 -51 -52 -50   -49 -49  
PBEPBE -81 -69 -77 -74 -77 -77 -76 -74 -74 -77 -74 -75 -73   -75 -73  
HSEh1PBE 118 -72 -60 -71 -64 -64 -60 -56 -56 -70 -56 -57 -57   -54 -57  
TPSSh         -69   -65           -61        
Moller Plesset perturbation MP3         -68   -68                    
MP3=FULL         -68   -67                    
Quadratic configuration interaction QCISD   -51 -60 -52 -60 -60 -59 -57 -57 -59 -60 -59 -59   -59 -57  
Coupled Cluster CCD   -52 -61 -53 -61 -61 -60 -59 -59 -60 -61 -60 -60   -61 -58  
CCSD(T)=FULL         -57           -54 -55 -54 -52 -55 -53 -52

Methods with effective core potentials (select basis sets)
CEP-31G CEP-31G* CEP-121G CEP-121G* LANL2DZ SDD
density functional B3LYP -62   -62   -103 -108
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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