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III.D.10.

Calculated singlet - triplet Gaps for Al2 (Aluminum diatomic)

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
semi-empirical AM1  
PM3  
PM6  
composite G1 -2
G2MP2 -13
G2 -8
G3 -24
G3B3 -24
G4 -20
CBS-Q -25

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 -75 -16 -27 -14 -20 -20 -16 -58 -58 239 -58 -25 -27 -27 250 -26 -26
density functional LSDA -34 203 -62 -44 -53 -53 -51 -55 -55 -57   -54 -56   -52    
BLYP   -26 -39 -24 -32 -32 -30 -34 -39 -34   -32 -33        
B1B95 -13 184 -47 -32 -39 -42 -40 -44 -44 -45   -44 -43   -39    
B3LYP -18 -20 -33 -17 -25 -25 -23 -27 -38 -28 -38 -26 -27 -27 -24 -26 -27
B3LYPultrafine         -25                     -26  
B3PW91   -35 -49 -32 -41 -41 -39 -42 -48 -45   -43 -45        
mPW1PW91 -74 -34 -50 -48 -40 -40 -38 -42 -50 -47   -42 -44        
M06-2X         -27                        
PBEPBE   -47 -62 -44 -54 -54 -52 -56 -52 -58   -56 -57   -54 -57  
PBE1PBE         -51                        
TPSSh         -45   -44           -49        
Moller Plesset perturbation MP2   220 -52 -40 -44 -44 -40 -46 -49 232 -48 -39 -36   -44 -35  
MP2=FULL   -42 -54 -40 -47 -47 -43 -48 -49     -41 -41   -38    
MP3         -45   -40                    
MP3=FULL         -42   -38                    
MP4         -40                        
B2PLYP                         -28        
Configuration interaction CID         252     249                  
CISD   239     245                        
Quadratic configuration interaction QCISD   -25     -24 -24 248 -26       -19 -14        
QCISD(T)         -33                        
Coupled Cluster CCD         -21     -23       -14          
CCSD         -23                        
CCSD(T)         -32             -33 -29   -32 -29  
CCSD(T)=FULL         -40                        

Methods with effective core potentials (select basis sets)
CEP-31G CEP-31G* CEP-121G CEP-121G* LANL2DZ SDD
hartree fock HF -59 -59 -59 -59 -60 -49
density functional B3LYP -35 -38 -35 -38 -36 -29
Moller Plesset perturbation MP2 -46 -45 -48 -47 -47 -38
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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