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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  
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) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ daug-cc-pVTZ
hartree fock HF -187 -160 -168 -160   -166 -164 -163 -163 -164 -164 -165 -162 -161 -164 -161 -161 -161
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 -98 -101 -97          
B1B95 -106   -113 -110 -111 -111   -107 -107 -108 -108 -110 -106   -109 -106    
B3LYP 37 -74 -109 -106 -108 -108 -106 -104 -104 -106 -105 -107 -103 -102 -105 -102 -102  
B3LYPultrafine   -74     -108 -108 -106 -104     -105 -107 -103   -105 -102    
B3PW91 38 -80 -121 -118 -120 -120 -119 -116 -116 -118 -117 -119 -116          
mPW1PW91 -110 -120 -124 -121 -123 -123 -122 -120 -120 -121 -120 -122 -119   -122 -119    
M06-2X -277 -112 -114 -124 -125 -125 -124 -122 -122 -123 -120 -126 -118   -125 -117    
PBEPBE 424 -116 -116 -115 -116 -116 -114 -111 -111 -114 -112 -114 -111   -113 -110    
PBEPBEultrafine   -116     -116 -116 -114 -111     -112 -114 -111   -113 -110    
PBE1PBE -111   -124 -121 -124 -124 -122 -120 -120 -122 -120 -122 -119   -122 -119    
HSEh1PBE -111 -118 -121 -118 -120 -120 -119 -117 -117 -118 -117 -119 -115   -118 -115    
TPSSh   -350 -122 -342 -120 -120 -119 -116   -118 -116 -118 -115   -118 -115    
wB97X-D     -103   -102   -100   -109   -97 -100 -94     -94    
B97D3   -75     -171   -184   -124             -103    
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 daug-cc-pVTZ
Moller Plesset perturbation MP2 -45 -131 -133 -131 -131 -131 -129 -128 -128 -122 -129 -131 -120 -114 -128 -117 -113  
MP2=FULL -41 -131 -132 -131 -130 -130 -129 -127 -127 -121 -129 -131 -119 -113 -127 -116 -112  
MP3         -126   -124       -125 -126 -114          
MP3=FULL         -125   -124       -124 -126 -114          
MP4   -121     -121       -118   -119 -121 -116   -118 -106    
MP4=FULL   -121     -120       -117     -121 -108   -117 -105    
B2PLYP -56 -111 -114 -112 -113 -113 -112 -110 -110 -109 -110 -113 -106   -110 -105    
B2PLYP=FULL -54 -111 -114 -112 -113 -113 -111 -109 -109 -109 -110 -113 -106   -110 -105    
Configuration interaction CID   -127 -132 -126 -128     -126                    
CISD   -127 -132 -127 -128     -126                    
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 daug-cc-pVTZ
Quadratic configuration interaction QCISD   -118 -118 -118 -116 -116 -114 -113 -113 -107 -116 -117 -107   -114 -104    
QCISD(T)         -109           -109 -109 -99   -107 -96    
QCISD(T)=FULL         -109   -108         -109 -99 -96 -107 -96 -95  
QCISD(TQ)         -106   -106         -108 -98 -108 -105 -95 -95  
QCISD(TQ)=FULL         -107   -106         -108 -99 -96 -105 -96 -95  
Coupled Cluster CCD   -117 -118 -117 -116 -116 -114 -114 -114 -106 -116 -117 -107   -114 -104    
CCSD         -116           -116 -117 -107 -104 -114 -104 -103  
CCSD=FULL         -116           -117 -117 -107 -104 -114 -105 -103  
CCSD(T)         -109           -109 -109 -99 -96 -107 -96 -95  
CCSD(T)=FULL         -109           -109 -109 -99 -96 -107 -96 -94  
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 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     -163
density functional B3LYP -108   -108   -94 -99     -103
PBEPBE                 -111
Moller Plesset perturbation MP2 -132   -132   -70 -83     -120
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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