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Calculated doublet - quartet Gaps for BSi (Boron silicide)

18 11 02 13 31
Vibrational zero-point energy (zpe) has not been included. Click on an entry for details including zpe.
doublet - quartet gaps in kJ mol-1.
Negative values indicate that the quartet state has a lower energy than the doublet state.
Methods with predefined basis sets
composite G3 -68
G3B3 -65
G4 -90
CBS-Q -65

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) 6-311+G(3df,2p) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ daug-cc-pVTZ
hartree fock HF -194 -136 -145 -219 -212 -218 -144 -214 -214 -216 -215 -217 -216 -215 -215 -218 -215 -215 -215
ROHF   -213 -217 -216 -217 -217 -215 -214 -214   -216 -216 -216 -216 -216 -218 -216 -216  
density functional LSDA -70 -52 -52 -73 -51 -51 -50 -50 -50 -50 -49 -50 -50 -49   -49 -48    
BLYP -50 -33 -32 -34 -30 -30 -29 -28 -28 -27 -26 -28 -28 -26   -28 -26    
B1B95 -111   -97 -100 -96 -96 -97 -96 -96 -97 -97 -98 -100 -97   -100 -97    
B3LYP -104 -93 -92 -95 -92 -92 -92 -91 -91 -93 -92 -93 -95 -92 -92 -96 -92 -92  
B3LYPultrafine   -93     -92 -92 -92 -91   -93 -92 -93 -95 -92   -96 -92    
B3PW91 -114 -103 -102 -105 -102 -102 -102 -102 -102 -102 -102 -103 -105 -102   -106 -102    
mPW1PW91 -119 -107 -107 -109 -106 -106 -107 -106 -106 -106 -106 -108 -109 -106   -110 -106    
M06-2X -126 -109 -108 -107 -106 -106 -106 -108 -108 -109 -109 -109 -110 -108   -111 -108    
PBEPBE -59 -43 -42 -45 -40 -40 -39 -38 -38 -36 -35 -38 -37 -35   -37 -35    
PBEPBEultrafine   -43     -40 -40 -39 -38   -36 -35 -38 -37 -35   -37 -35    
PBE1PBE -118   -105 -107 -104 -104 -105 -104 -104 -105 -104 -106 -107 -105   -109 -105    
HSEh1PBE -117 -105 -104 -107 -103 -103 -104 -103 -103 -104 -103 -105 -107 -104   -108 -104    
TPSSh -111 -100 -100 -101 -99 -99 -100 -99 -99 -99 -99 -101 -102 -99 -99 -103 -99 -99  
wB97X-D -125 -111 -111 -112 -109 -109 -110 -108 -108 -111 -110 -110 -112 -110 -110 -113 -110 -110  
B97D3 -70 -43 -42 -45 -41 -41 -41 -36 -36 -41 -38 -36 -38 -39 -39 -39 -39 -39  
STO-3G 3-21G 3-21G* 6-31G 6-31G* 6-31G** 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) 6-311+G(3df,2p) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ daug-cc-pVTZ
Moller Plesset perturbation MP2 -98 -143 -151 -91 -94 -94 -96 -93 -93 -87 -88 -95 -95 -87 -84 -94 -86 -83  
MP2=FULL -97 -144 -151 -90 -93 -93 -95 -91 -91 -86 -86 -94 -94 -86 -82 -93 -84 -81  
ROMP2 -96   -102 -89 -92 -92 -93 -90 -90 -86 -86 -93 -94 -86   -93      
MP3         -103   -105       -98 -104 -104 -98          
MP3=FULL   -149 -157 -104 -103 -103 -104 -101 -101 -97 -98 -104 -103 -97   -102 -95    
MP4         -74       -73   -155 -76 -77 -70   -76 -69    
MP4=FULL         -74       -73   -70   -76 -69   -75      
B2PLYP -194 -82 -90 -83 -84 -84 -85 -84 -84 -84 -84 -86 -88 -84   -88 -83    
B2PLYP=FULL -194 -82 -89 -83 -84 -84 -85 -83 -83 -83 -83 -86 -88 -83   -88 -83    
B2PLYP=FULLultrafine -183 -124 -138 -138 -135 -135 -135 -133 -133 -136 -135 -136 -137 -135   -138 -135    
Configuration interaction CID   -144 -154 -117 -121     -120     -121   -123 -120          
CISD     -133 -109 -116     -116     -116   -119 -116          
STO-3G 3-21G 3-21G* 6-31G 6-31G* 6-31G** 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) 6-311+G(3df,2p) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ daug-cc-pVTZ
Quadratic configuration interaction QCISD   -92 -103 -93 -89 -89 -106 -89 -89 -89 -90 -92 -93 -90   -94 -89    
QCISD(T)         -73     -74     -71 -76 -77 -71   -77 -71    
QCISD(T)=FULL         -73   -90       -71   -77 -70 -68 -77 -69 -67  
QCISD(TQ)         -78           -75   -81 -75 -73   -74 -72  
QCISD(TQ)=FULL         -78           -75       -72 -80 -72 -68  
Coupled Cluster CCD   -142 -153 -98 -102 -102 -103 -101 -101 -100 -101 -104 -104 -100   -104 -99    
CCSD         -95         -95 -95 -99 -99 -95 -93 -100 -94 -93  
CCSD=FULL         -95         -94 -96 -99 -99 -95 -93 -100 -94 -93  
CCSD(T)         -77 -77 -79 -78 -78 -75 -75 -80 -81 -75 -72 -81 -74 -72  
CCSD(T)=FULL         -77           -75 -80 -81 -74 -72 -80 -72    
STO-3G 3-21G 3-21G* 6-31G 6-31G* 6-31G** 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) 6-311+G(3df,2p) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ daug-cc-pVTZ

Methods with effective core potentials (select basis sets)
CEP-31G CEP-31G* CEP-121G CEP-121G* LANL2DZ SDD cc-pVTZ-PP aug-cc-pVTZ-PP Def2TZVPP
hartree fock HF -207 -218 -137 -219 -132 -135     -215
density functional B3LYP -101 -99 -101 -100 -94 -93     -92
PBEPBE                 -35
wB97X-D -107 -105 -107 -106 -108 -110      
Moller Plesset perturbation MP2 -134 -104 -150 -99 -139 -145     -88
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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