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

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 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) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ
hartree fock HF 205 273 273 260 0 262 269 272 272 252 0 268 258 261 267 265 265
ROHF 203 271 271 258 253 253 260 263 263 241   260 247 249 257 253 253
density functional LSDA -71 -80 -80 -77 -75 -75 -56 -66 -66 -73   -69 -67 -63 -56 -58 -59
SVWN                     0            
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     -37                            
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             -614  
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
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  
ROMP2   311 311 283 272 272 273 282 282 254   282 259 260 270 266 265
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) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ

Methods with effective core potentials (select basis sets)
CEP-31G CEP-31G* CEP-121G CEP-121G* LANL2DZ SDD
hartree fock HF 277 278 261 265 270 271
density functional B3LYP 38 40 35 36 18 19
Moller Plesset perturbation MP2 -24 -32 -16 -25 -31 -28
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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