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III.D.10.

Calculated singlet - triplet Gaps for HO2+ (Hydroperoxy cation)

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
composite G1 -13
G2MP2 -15
G2 -16
G3 -26
G3B3 -24
CBS-Q -24

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) cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ
hartree fock HF -186 -86 -86 -171 -145 -147 -148 -143 -145 -143 -142 -145 -145 -144 -146 -145
ROHF   -51 -51 -171 -145 -147 -129 -143 -145   -142 -145 -145 -144 -146 -145
density functional LSDA -65 -69 -69 -68 -44 -46 -45 -43 -45 -43 -44 -43   -43 -43  
BLYP -74 -74 -74 -71 -51 -53 -52 -50 -52 -51 -52 -52        
B1B95 -88 -89 -89 -84 -60 -47 -62 -59 -61 -59 -60 -60   -60 -60  
B3LYP -88 -88 -88 -83 -61 -63 -63 -60 -62 -61 -62 -62 -61 -61 -61 -61
B3LYPultrafine         -61                      
B3PW91 -91 -91 -91 -86 -64 -67 -66 -63 -65 -64 -64 -65        
mPW1PW91 -97 -96 -96 -91 -69 -71 -71 -68 -69 -69 -69 -70        
PBEPBE -76 -76 -76 -73 -52 -55   -52 -53 -53 -53 -53        
TPSSh         -62   -64         -63        
Moller Plesset perturbation MP2 -23 -6 -6 -15 -13 -14 -14 -12 -13 -9 -14 -9 -5 -13 -8 -5
MP2=FULL -23 -5 -5 -15 -12 -14 -14 -12 -13 -9 -13 -9 -6   -8 -5
ROMP2 -131 -171 -171 -171 -129 -130 -130 -121 -124 -119 -124 -121   -124    
MP3         -46   -47                  
MP3=FULL         -46   -47                  
MP4   16     -14       -11              
B2PLYP                       -46        
Configuration interaction CID   -70 -70 -71 -56     -54                
CISD   -73 -73 -73 -58     -55                
Quadratic configuration interaction QCISD       -69 -42 -44 -44 -39 -40 -38 -40 -39        
QCISD(T)         -29           -27 -25        
Coupled Cluster CCD   -50 -50 -53 -38 -39 -39 -35 -36 -32 -35 -33   -36 -33  
CCSD         -40                      
CCSD(T)         -27           -25 -23   -26 -23  

Methods with effective core potentials (select basis sets)
CEP-31G CEP-31G* CEP-121G CEP-121G* LANL2DZ SDD
hartree fock HF -176 -150 -178 -150 -177 -177
density functional B3LYP -90 -69 -89 -68 -85 -85
Moller Plesset perturbation MP2 -16 -12 -12 -10 -15 -15
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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