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III.D.10.

Calculated singlet - triplet Gaps for CH2 (Methylene)

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 G1 -26
G2MP2 -27
G2 -28
G3 -40
G3B3 -40
CBS-Q -34
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 cc-pV(T+d)Z cc-pCVDZ cc-pCVTZ
hartree fock HF -168 -150 -150 -153 -129 -129 -124 -121 -122 -123 -123 -120 -119 -118 -115 -117 -118 -119 -120 -119
density functional LSDA -86 -82 -82 -87 -64 -64 -61 -58 -60 -56   -58 -56   -53     -56    
SVWN   -82     -333   -61                          
BLYP -65 -65 -65 -70 -51 -51 -48 -46 -47 -44   -46 -44         -44    
B1B95 -81 -80 -80 -85 -63 -63 -60 -56 -58 -56   -56 -56   -53     -56    
B3LYP -76 -73 -73 -78 -57 -57 -54 -51 -53 -50 -53 -52 -49 -48 -47 -47 -47 -49 -51 -49
B3LYPultrafine         -57                              
B3PW91 -97 -94 -94 -99 -78 -78 -75 -72 -73 -71   -71 -70         -70    
mPW1PW91 -103 -98 -99 -104 -81 -81 -78 -75 -78 -76   -74 -73         -73    
M06-2X         -65                              
PBEPBE -90 -88 -88 -94 -74 -74 -72 -69 -70 -67   -68 -67   -64 -65   -67    
HSEh1PBE         -83                              
Moller Plesset perturbation MP2FC -133 -118 -118 -120 -87 -84 -79 -78 -75 -71 -76 -74 -64   -66 -61   -64 -74 -64
MP2FU   -117     -88 -85 -79 -78 -76     -74     -66       -74 -64
MP3         -77                              
MP4   -103     -71                              
B2PLYP         -64   -59                          
Configuration interaction CID         -74     -66                        
CISD   -103     -73                              
Quadratic configuration interaction QCISD   -98     -67 -64 -60 -59       -54 -47         -47    
QCISD(T)         -64             -50 -43         -43    
Coupled Cluster CCD   -99     -68 -64 -60 -59       -54 -46         -46 -53 -46
CCSD         -67                              
CCSD(T)         -64             -50 -43 -40 -44 -41 -40 -43 -50 -43
CCSD(T)=FULL         -65                 -42   -42     -50 -44
Methods with effective core potentials (select basis sets)
CEP-31G CEP-31G* CEP-121G CEP-121G* LANL2DZ SDD
hartree fock HF -140 -117 -144 -121 -147 -147
density functional B3LYP -72 -53 -73 -54 -78 -78
Moller Plesset perturbation MP2FC -107 -77 -108 -77 -113 -113
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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