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III.D.10.

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
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        
PBEPBE 36 42 42 36 33 33 13 25 25 30   29 24 18     13
PBE1PBE         0                        
TPSSh         -16   -30           -22        
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      

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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