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Calculated singlet - triplet Gaps for LiO- (lithium oxide anion)

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 G4 94

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 205 273 273 260 0 262 269 272 272 252   0 268 258 261 267 265 265 -266
density functional LSDA -71 -80 -80 -77 -75 -75 -56 -66 -66 -73     -69 -67 -63 -56 -58 -59  
BLYP -43 -52 -52 -46 43 -43 -21 -36 -36 -40     -39 -35          
B1B95 -36 10 10   14 14 35 23 23 14     20 21 26 35      
B3LYP -37 4 4 8 10 10 29 18 18 10   0 15 15 20 29 26 26  
B3LYPultrafine         10                       26    
B3PW91 -24 21 21 23 25 25 42 34 34 25     31 32          
mPW1PW91 -9 37 37 38 40 40 56 49 49 40     46 46          
M06-2X     -29                                
PBEPBE -36 -42 -42 -36 -33 -33 -13 -25 -25 -30     -29 -24 -18     -13  
PBE1PBE         0                            
TPSSh         16   30     16       22          
wB97X-D     -31   -29   -47   -42     -73 -47 -35     -44    
B97D3   51     46   26   38   25 -10   39     -614    
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   -77 -77 -43 -46 -46 -18 -31 -31 -52   0 -36 -42 -45 -31 -41    
MP2=FULL   -77 -77 -44 -47 -47 -21 -33 -33 -53     -36 -44 -48   44    
MP3         114   114                        
MP3=FULL         112   113                        
B2PLYP                           -17          
Configuration interaction CID   94 94 97 98     113                      
CISD   70 70 74 83     98                      
Coupled Cluster CCD   68 68 73 71 71 83 86 86 55     82 66   73 67    
CCSD         56                            
CCSD(T)         4               5 8 10        
CCSD(T)=FULL         3522                   7        
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 277 278 261 265 270 271     -257
density functional B3LYP 38 40 35 36 18 19     -28
PBEPBE                 7
Moller Plesset perturbation MP2 -24 -32 -16 -25 -31 -28     16
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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