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Calculated singlet - triplet Gaps for AsH (Arsenic monohydride)

18 11 02 13 31
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 -97
G3 -102
G3B3 -103
G4 -98
CBS-Q -98

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 -230 -184 -194 -183 -191 -191 -187 -186 -185 -189   -187 -189 -183 -182 -184 -182 -182 -182
density functional LSDA -169   -131 -131 -128 -128 -124 -122 -121 -124     -126 -118   -122 -117    
BLYP -170 -130 -131 -130 -129 -129 -124 -122 -121 -126   -122 -127 -118          
B1B95 -178   -139 -135 -136 -136 -132 -131 -130 -132   -131 -134 -127   -129 -126    
B3LYP -173 -132 -135 -132 -134 -133 -129 -127 -126 -130   -127 -131 -123 -122 -126 -122 -122  
B3LYPultrafine         -134               -131 -123   -126 -122    
B3PW91 -184 -144 -148 -144 -146 -146 -142 -141 -140 -143   -141 -144 -137          
mPW1PW91 -188 -147 -151 -147 -150 -149 -146 -145 -144 -146   -144 -148 -141   -143 -140    
M06-2X -173 -132 -134 -146 -146 -146 -143 -140 -140 -144   -139 -146 -137   -142 -135    
PBEPBE -183 -143 -145 -144 -144 -144 -139 -138 -137 -141   -138 -142 -134   -136 -133    
PBEPBEultrafine         -144               -142 -134   -136 -133    
PBE1PBE -188   -151 -148 -150 -150 -146 -145 -144 -147   -144 -148 -141   -143 -140    
HSEh1PBE -189 -145 -148 -145 -147 -147 -143 -141 -140 -143   -141 -144 -137   -140 -136    
TPSSh         -147   -143     -144       -138          
wB97X-D     -127   -126   -122   -117     -118 -5723 -113     -112    
B97D3   -142     -141   -135   -129   -127 -131   -131     -130    
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 -207 -162 -163 -162 -161 -160 -156 -155 -153 -149   -155 -159 -143 -136 -151 -139 -134  
MP2=FULL -207 -162 -163 -161 -160 -159 -155 -154 -153 -148   -155 -158 -142 -135 -150 -138 -134  
MP3         -154   -153                        
MP3=FULL         -153   -149                        
MP4   -152     -150       -144         -132          
Configuration interaction CID   -148 -153 -148 -148     -144                      
CISD   -149 -153 -148 -149     -145                      
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   -135 -139 -135 -136 -135 -133 -133 -132 -125   -136 -136 -124   -131 -121    
QCISD(T)         -126             -126 -126 -115   -122 -112    
Coupled Cluster CCD   -135 -138 -135 -135 -134 -132 -132 -131 -124   -135 -135 -124   -130 -120    
CCSD         -136             -136 -136 -124 -121 -131 -121 -120  
CCSD=FULL         -138             -137 -136 -125 -121 -131 -122 -120  
CCSD(T)         -126             -126 -126 -115 -111 -122 -112 -110  
CCSD(T)=FULL         59760             -127 -116 -115 -112 -122 -112 -111  
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 -183   -183   -185 -185     -184
density functional B3LYP -132   -132   -134 -135     -125
PBEPBE                 -135
Moller Plesset perturbation MP2 -162   -162   -163 -164     -143
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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