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

Calculated singlet - triplet Gaps for GaAs (Gallium arsenide)

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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  
PM6  
composite G2 -85
G3 -92
G3B3 -93
G4 -89
CBS-Q -86

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-pVDZ daug-cc-pVTZ
hartree fock HF -187 -160 -168 -160 -166 -166 -164 -163 -163 -164 -162 -164 -165 -162 -161 -164 -161 -161 -164 -161
ROHF   -155 -156 -155 -154 -154 -152 -151 -151   -148 -152 -154 -149 -147 -152 -148 -147 -152 -148
density functional LSDA -97   -103   -102 -102 -100 -98 -98 -99   -98 -101 -96   -100 -96      
BLYP -100 -101 -103 -102 -102 -102 -100 -97 -97 -100 -96 -98 -101 -97   -99 -96   -99 -96
B1B95 -106 -113 -113 -110 -111 -111 -110 -107 -107 -108 -106 -108 -110 -106   -109 -106   -109 -106
B3LYP 37 -74 -109 -106 -108 -108 -106 -104 -104 -106 -102 -105 -107 -103 -102 -105 -102 -102 -105 -102
B3LYPultrafine   -74     -108 -108 -106 -104   -106 -102 -105 -107 -103   -105 -102   -105 -102
B3PW91 38 -80 -121 -118 -120 -120 -119 -116 -116 -118 -115 -117 -119 -116   -118 -115   -118 -115
mPW1PW91 -110 -120 -124 -121 -123 -123 -122 -120 -120 -121 -119 -120 -122 -119   -122 -119   -122 -119
M06-2X -276 -112 -114 -124 -125 -125 -124 -122 -122 -123 -119 -120 -126 -118   -125 -117   -125 -118
PBEPBE -183 -116 -116 -114 -115 -115 -114 -111 -111 -113   -112 -114 -111   -113 -111      
PBEPBEultrafine   -116     -116 -116 -114 -111   -114 -110 -112 -114 -111   -113 -110   -113 -110
PBE1PBE -118 -124 -124 -121 -124 -124 -122 -120 -120 -122 -119 -120 -122 -119   -122 -119   -122 -119
HSEh1PBE 31 -118 -121 -118 -120 -120 -119 -117 -117 -118 -115 -117 -119 -115   -118 -115   -118 -115
TPSSh 34   -122   -120 -120 -119 -116 -116 -118 -115 -116 -118 -115 -115 -118 -115 -115 -118 -115
wB97X-D -155 -101 -103 -101 -102 -102 -100 -109 -109 -99 -95 -97 -100 -94 -94 -98 -94 -94 -98 -94
B97D3 -101 -110 -116 -110 -110 -110 -108 -103 -103 -109 -103 -104 -106 -106 -106 -105 -106 -107 -105  
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-pVDZ daug-cc-pVTZ
Moller Plesset perturbation MP2 -45 -131 -133 -131 -131 -131 -129 -128 -128 -122 -119 -129 -131 -120 -114 -128 -117 -113 -128 -117
MP2=FULL -41 -131 -132 -131 -130 -130 -129 -127 -127 -121 -118 -129 -131 -119 -113 -127 -116 -112 -127 -116
ROMP2 146 -134 -134 -131 -132 -132 -131 -129 -129 -125 -121 -131 -133 -123   -130     -130 -120
MP3         -126   -124         -125 -126 -114            
MP3=FULL         -125   -124         -124 -126 -114            
MP4   -121     -121       -118     -119 -121     -118 -106      
MP4=FULL   -121     -120       -117       -121 -108   -117 -105      
B2PLYP -56 -111 -114 -112 -113 -113 -112 -110 -110 -109 -106 -110 -113 -106   -110 -105   -110 -105
B2PLYP=FULL -54 -111 -114 -112 -113 -113 -111 -109 -109 -109 -106 -110 -113 -106   -110 -105   -110 -105
B2PLYP=FULLultrafine -54 -111 -114 -112 -113 -113 -111 -109 -109 -109 -106 -110 -113 -106   -110 -105   -110 -105
Configuration interaction CID   -127 -132 -126 -128     -126     -118   -131 -125         -128 -123
CISD   -127 -132 -127 -128     -126     -119   -131 -125         -128 -123
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-pVDZ daug-cc-pVTZ
Quadratic configuration interaction QCISD   -118 -118 -118 -116 -116 -114 -113 -113 -107 -105 -116 -117 -107   -114 -104   -114 -104
QCISD(T)         -109     -107     -98 -109 -109 -99   -107 -96   -107 -96
QCISD(T)=FULL         -109   -108       -99   -109 -99 -96 -107 -96 -95 -107 -96
QCISD(TQ)         -106   -106           -108 -98   -105 -95      
QCISD(TQ)=FULL         -107   -106           -108     -105        
Coupled Cluster CCD   -117 -118 -117 -116 -116 -114 -114 -114 -106 -104 -116 -117 -107   -114 -104   -114 -104
CCSD         -116 -116 -114 -113 -113 -107 -105 -116 -117 -107 -104 -114 -104 -103 -114 -104
CCSD=FULL         -116         -108 -107 -117 -117 -107 -104 -114 -105 -103 -114 -104
CCSD(T)         -109 -109 -108 -107 -107 -99 -98 -109 -109 -99 -96 -107 -96 -95 -107 -96
CCSD(T)=FULL         -109           -99 -109 -109 -99 -96 -107 -96 -94 -107 -96
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-pVDZ 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 -161   -161   -184 -186 -162   -163
ROHF             -149   -150
density functional LSDA             -96    
BLYP                 -97
B1B95             -106   -107
B3LYP -108   -108   -94 -99 -103   -103
B3LYPultrafine             -103   -103
B3PW91             -116   -116
mPW1PW91             -119   -120
M06-2X             -119   -117
PBEPBE                 -111
PBEPBEultrafine                 -111
PBE1PBE             -119   -119
HSEh1PBE             -115   -116
TPSSh             -115   -116
wB97X-D -97   -97   -102 -104 -94   -95
B97D3                 -105
Moller Plesset perturbation MP2 -132   -132   -70 -83 -120   -120
MP2=FULL             -119   -120
ROMP2             -123   -124
MP3             -115    
MP3=FULL             -114    
MP4             -109    
MP4=FULL             -109    
B2PLYP             -106   -107
B2PLYP=FULL             -106   -107
B2PLYP=FULLultrafine             -106   -107
Configuration interaction CID             -125   -129
CISD             -125   -129
Quadratic configuration interaction QCISD             -107   -108
QCISD(T)             -100   -100
QCISD(T)=FULL             -99   -100
Coupled Cluster CCD             -107   -108
CCSD             -107   -108
CCSD=FULL             -107   -108
CCSD(T)             -99   -100
CCSD(T)=FULL             -99   -100
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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