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III.D.10.

Calculated singlet - triplet Gaps for SiC (silicon monocarbide)

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 -39
G2MP2 -36
G2 -41
G3 -51
G3B3 -48
G4 -52
CBS-Q -54

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 aug-cc-pV(T+d)Z
hartree fock HF -332 -314 -295 -317 -293 -293 -290 -289 -289 -291 -293 -293 -290 -288 -294 -290 -288 -288 -288
density functional LSDA -62 -68 -68 -71 -70 -70 -72 -71 -71 -72 -74 -75 -73   -78 -74   -72 -73
SVWN   -70     -70 -70 -72 -71 -71 -72   -75 -73   -78 -74      
BLYP -82 -86 -85 -88 -88 -88 -90 -88 -88 -91 -91 -92 -91         -91 -91
B1B95 -100 -109 -109 -115 -111 -111 -113 -112 -112 -113 -111 -116 -114 -113 -118 -114 -113 -110 -110
B3LYP -106 -110 -109 -111 -112 -112 -113 -112 -112 -115 -115 -116 -115 -114 -118 -115 -114 -114 -114
B3LYPultrafine         -112           -115 -116 -115   -118 -115      
B3PW91 -112 -117 -117 -118 -118 -118 -119 -118 -118 -121 -121 -122 -121         -121 -121
mPW1PW91 -120 -124 -124 -126 -126 -126 -127 -126 -126 -129 -129 -130 -129   -132 -130   -129 -129
M06-2X -113 -122 -119 -120 -116 -116 -117 -119 -119 -118 -121 -121 -119   -123 -119   -119 -119
PBEPBE -85 -88 -88 -90 -90 -90 -92 -90 -90 -93 -94 -95 -94 -94 -97 -94 -94 -93 -94
PBEPBEultrafine         -90           -94 -95 -94   -97 -94      
PBE1PBE -118 -122 -122 -124 -123 -123 -125 -124 -124 -126 -127 -128 -127   -130 -127      
HSEh1PBE -118 -122 -122 -124 -123 -123 -124 -123 -123 -126 -126 -128 -127   -130 -127   -126 -127
TPSSh   -114 -114 -113 -115 -115 -116 -115     -118 -119 -118   -121 -119      
Moller Plesset perturbation MP2 5 -23 -51 -23 -40 -40 -43 -41 -41 -36 -45 -43 -35 -30 -40 -33 -29 -37 -35
MP2=FULL 6 -22 -50 -22 -39 -39 -42 -39 -39 -34 -43 -42 -34 -29 -39 -32 -27 -34 -32
MP3         -94   -94       -99 -98 -90         -90 -88
MP3=FULL         -94   -95       -99 -97 -89            
MP4   -3     -16       -18   -21 -21 -17   -22 -16   -19 -18
MP4=FULL   -2     -15       -17     -21 -16   -21 -15      
B2PLYP -55 -63 -77 -64 -77 -77 -80 -79 -79 -81 -82 -82 -82   -84 -82   -82 -82
B2PLYP=FULL -54 -63 -76 -64 -77 -77 -80 -79 -79 -80 -82 -82 -81   -84 -81      
Configuration interaction CID   -115 -123 -116 -119     -121                      
CISD   -112 -119 -113 -119     -121                      
Quadratic configuration interaction QCISD   -58 -68 -59 -69 -69 -72 -73 -73 -76 -76 -77 -77   -80 -78   -78 -78
QCISD(T)         -49           -54 -55 -53   -58 -53   -53 -53
Coupled Cluster CCD   -77 -88 -76 -82 -82 -83 -84 -84 -83 -88 -87 -84   -87 -83   -84 -83
CCSD         -89           -96 -96 -95 -94 -98 -96 -94 -96 -96
CCSD=FULL         -89           -96 -96 -95 -94 -98 -95 -93    
CCSD(T)         -56           -61 -62 -60 -58 -64 -60 -58 -60 -60
CCSD(T)=FULL         10235           -62 -62 -60 -58 -64 -59 -57 -78 -78

Methods with effective core potentials (select basis sets)
CEP-31G CEP-31G* CEP-121G CEP-121G* LANL2DZ SDD
hartree fock HF -310 -293 -312 -294 -311 -313
density functional B3LYP -118 -122 -119 -123 -63 -111
Moller Plesset perturbation MP2 -30 -52 -23 -45 -23 -26
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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