return to home page Computational Chemistry Comparison and Benchmark DataBase Release 21 (August 2020) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Excited State > Singlet triplet gap

Calculated singlet - triplet Gaps for Al2 (Aluminum diatomic)

18 11 02 13 31
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 PM3  
composite G2 -8
G3 -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) 6-311+G(3df,2p) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ daug-cc-pVTZ
hartree fock HF -75 -16 -27 -14 -20 -20 -16 -21 -58 239   -58 -25 -27 -27 250 -26 -26 -26
density functional LSDA -34 203 -62 -44 -53 -53 -51 -55 -55 -57     -54 -56   -52      
BLYP   -26 -39 -24 -53 -32 -30 -34 -39 -34     -32 -33          
B1B95 -13   -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   -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     -38   -27                            
PBEPBE   -47     -54 -54 -52 -56 -52 -58     -56 -57          
PBE1PBE         -51                            
TPSSh         -45   -44     -50       -49          
wB97X-D     -56   -54   -54   -54     -53 -54 -56     -56    
B97D3   -54     -78   -64   -33   -36           -67    
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 daug-cc-pVTZ
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 -43    
MP3         -45   -40                        
MP3=FULL         -42   -38                        
MP4         -40                            
B2PLYP                           -28          
Configuration interaction CID         252     249                      
CISD   239     245                            
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 daug-cc-pVTZ
Quadratic configuration interaction QCISD   -25     -24 -24 248 -26         258 -14          
QCISD(T)         -33                            
Coupled Cluster CCD         -21     -23                      
CCSD         -23                            
CCSD(T)         -32               -33 -29   -32 -29    
CCSD(T)=FULL         -40                            
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 daug-cc-pVTZ

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 -59 -59 -59 -59 -60 -49     -28
density functional B3LYP -35 -38 -35 -38 -36 -29     -27
Moller Plesset perturbation MP2 -46 -45 -48 -47 -47 -38     -37
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.
Browse
PreviousNext