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You are here: Calculated > Energy > Excited State > Singlet triplet gap

Calculated singlet - triplet Gaps for Si (Silicon atom)

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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 PM3  

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) 6-311+G(3df,2pd) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ daug-cc-pVTZ
hartree fock HF -216 -157 -165 -156 -162 -162 -160 -160 -160 -163 -160 -160 -162 -166 -162 -160 -162 -159 -160 -159
density functional LSDA -165 -116 -114 -114 -112 -112 -108 -108 -108 -109 -105 -105 -108 -112 -107 -105 -108 -104 -105  
BLYP -165 -112 -112 -111 -110 -110 -106 -106 -106 -108 -103 -103 -106 -111 -106 -104 -106 -102 -103  
B1B95 -172   -119 -117 -117 -117 -114 -114 -114 -115 -111 -111 -115 -118 -113 -112 -114 -111 -111  
B3LYP -167 -113 -114 -112 -112 -112 -109 -109 -109 -111 -106 -106 -109 -114 -109 -107 -109 -106 -106  
B3LYPultrafine -167 -113 -114 -112 -112 -112 -109 -109 -109 -111 -106 -106 -109 -114 -109 -107 -109 -106 -106  
B3PW91 -176 -125 -126 -124 -125 -125 -122 -122 -122 -124 -121 -121 -123 -126 -122 -121 -123 -120 -121  
mPW1PW91 -180 -128 -130 -127 -129 -129 -126 -126 -126 -128 -124 -124 -127 -130 -126 -125 -127 -124 -125  
M06-2X -165 -109 -109 -104 -103 -103 -100 -101 -101 -100 -97 -97 -101 -101 -97 -97 -98 -94 -97  
PBEPBE -178 -127 -127 -126 -126 -126 -122 -123 -123 -124 -120 -120 -123 -127 -122 -121 -123 -120 -120  
PBEPBEultrafine -178 -127 -127 -126 -126 -126 -122 -123 -123 -124 -120 -120 -123 -127 -122 -121 -123 -120 -120  
PBE1PBE -181   -130 -128 -129 -129 -127 -127 -127 -128 -125 -125 -128 -131 -127 -125 -127 -124 -125  
HSEh1PBE -181 -128 -130 -127 -129 -129 -126 -126 -126 -128 -124 -124 -127 -131 -126 -125 -127 -124 -124  
TPSSh                   -124                    
wB97X-D     -111   -110   -107   -107       -107 -107 -106     -104    
B97D3   -113     -113   -109   -110   -108   -110   -109     -106    
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) 6-311+G(3df,2pd) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ daug-cc-pVTZ
Moller Plesset perturbation MP2 -191 -134 -141 -133 -140 -140 -136 -137 -137 -128 -123 -123 -137 -140 -125 -119 -133 -121 -118  
MP2=FULL -190 -134 -141 -132 -139 -139 -136 -136 -136 -127 -123 -123 -137 -139 -125 -118 -133 -120 -117  
MP3 -180 -126 -135 -123 -133 -133 -130 -131 -131 -118 -114 -114 -131 -133 -116 -111 -126 -112 -110  
MP4 -248 -122 -131 -120 -129 -129 -126 -126 -126 -113 -109 -109 -127 -129 -111 -106 -122 -107 -105  
MP4=FULL -175 -122 -131 -120 -129 -129 -126 -126 -126 -113 -109 -109 -127 -129 -111 -106 -122 -107 -105  
B2PLYP -172 -117 -120 -115 -82 -119 -115 -115 -115 -114 -109 -109 -116 -119 -112 -108 -114 -108 -108  
B2PLYP=FULL -172 -117 -120 -115 -119 -119 -115 -115 -115 -113 -109 -109 -116 -119 -111 -108 -114 -108 -107  
Configuration interaction CID -162 -117 -124 -115 -122 -122 -120 -121 -121 -108 -106 -106 -122 -122 -107 -103 -118 -104 -102  
CISD -162 -117 -124 -116 -122 -122 -120 -120 -120 -108 -106 -106 -121 -122 -107 -102 -117 -103 -102  
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) 6-311+G(3df,2pd) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ daug-cc-pVTZ
Quadratic configuration interaction QCISD -153 -110 -112 -109 -110 -110 -108 -109 -109 -93 -92 -92 -108 -109 -93 -88 -104 -89 -87  
QCISD(T) -251 -108 -107 -106 -106 -106 -104 -104 -104 -88 -86 -86 -104 -104 -87 -83 -99 -84 -82  
QCISD(TQ) -304 -104 -103 -103 -102 -102 -100 -100 -100 -85     -100 -100 -84   -95      
Coupled Cluster CCD -153 -110 -112 -108 -111 -111 -109 -110 -110 -94 -93 -93 -109 -109 -93 -89 -104 -90 -88  
CCSD -251 -110 -112 -109 -110 -110 -108 -109 -109 -93 -91 -91 -108 -109 -92 -88 -104 -89 -87  
CCSD=FULL -153 -111 -113 -109 -111 -111 -110 -112 -112 -95 -96 -96 -110 -109 -95 -91 -105 -92 -90  
CCSD(T) -251 -108 -107 -106 -106 -106 -104 -104 -104 -88 -86 -86 -104 -104 -87 -82 -99 -83 -81  
CCSD(T)=FULL -152 -108 -107 -106 -106 -106 -104 -105 -105 -88 -87 -87 -103 -103 -87 -83 -99 -84 -82  
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) 6-311+G(3df,2pd) 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 -157 -166 -157 -166 -162 -158     -161
density functional LSDA -113 -110 -112 -110 -118 -115      
BLYP -109 -110 -109 -110 -115 -112      
B1B95 -112 -112 -112 -112 -117 -118      
B3LYP -111 -113 -111 -113 -116 -113     -108
B3LYPultrafine -111 -113 -111 -113 -116 -113      
B3PW91 -123 -125 -123 -125 -127 -125      
mPW1PW91 -127 -129 -126 -129 -131 -128      
M06-2X -89 -92 -89 -87 -90 -106      
PBEPBE -125 -126 -125 -125 -130 -127     -121
PBEPBEultrafine -125 -126 -125 -125 -130 -127      
PBE1PBE -128 -130 -127 -130 -132 -129      
HSEh1PBE -127 -130 -127 -130 -132 -128      
Moller Plesset perturbation MP2 -134 -142 -133 -141 -138 -135     -124
MP2=FULL -134 -142 -133 -141 -138 -134      
MP3 -125 -136 -123 -135 -129 -126      
MP4 -121 -132 -120 -131 -125 -122      
MP4=FULL -121 -132 -120 -131 -125 -122      
B2PLYP -116 -120 -115 -120 -121 -117      
B2PLYP=FULL -116 -120 -115 -120 -121 -117      
Configuration interaction CID -115 -124 -116 -125 -120 -118      
CISD -116 -124 -116 -124 -120 -118      
Quadratic configuration interaction QCISD -108 -110 -109 -111 -112 -111      
QCISD(T) -107 -106 -107 -106 -111 -108      
QCISD(TQ) -102 -102 -103 -102 -106 -105      
Coupled Cluster CCD -108 -111 -109 -111 -112 -111      
CCSD -108 -110 -109 -111 -112 -111      
CCSD=FULL -108 -110 -109 -111 -112 -113      
CCSD(T) -107 -105 -107 -106 -111 -108      
CCSD(T)=FULL -107 -105 -107 -106 -111 -108      
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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