return to home page

III.D.10.

Calculated singlet - triplet Gaps for AsH (Arsenic monohydride)

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 PM6  
composite G1 -94
G2MP2 -98
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) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ
hartree fock HF -230 -184 -194 -183 -191 -191 -187 -186 -185 -189 -187 -189 -183 -182 -184 -182 -182
density functional LSDA -169 -131 -131 -131 -128 -128 -124 -122 -121 -124   -126 -118   -122 -117  
SVWN   -132     -128   -124                    
BLYP -170 -130 -131 -130 -129 -129 -124 -122 -121 -126   -127 -118        
B1B95 -178 -139 -139 -135 -136 -136 -132 -131 -130 -132   -134 -127   -129 -126  
B3LYP -173 -132 -135 -132 -134 -133 -129 -127 -126 -130 -127 -131 -123 -122 -126 -122 -122
B3LYPultrafine         -134                     -122  
B3PW91 -184 -144 -148 -144 -146 -146 -142 -141 -140 -143   -144 -137        
mPW1PW91 -188 -147 -151 -147 -150 -149 -146 -145 -144 -146   -148 -141   -143 -140  
M06-2X         -146                        
PBEPBE -183 -143 -145 -144 -144 -144 -139 -138 -137 -141   -142 -134   -136 -133  
PBE1PBE         -150                        
HSEh1PBE         -147                        
TPSSh         -147   -143           -138        
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   -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                  
Quadratic configuration interaction QCISD   -135 -139 -135 -136 -135 -133 -133 -132 -125   -136 -124   -131 -121  
QCISD(T)         -126             -126 -115        
Coupled Cluster CCD   -135 -138 -135 -135 -134 -132 -132 -131 -124   -135 -124   -130 -120  
CCSD         -136             -136 -124        
CCSD(T)         -126             -126 -115 -111 -122 -112 -110
CCSD(T)=FULL         -127             -116 -115 -112 -122 -112 -111

Methods with effective core potentials (select basis sets)
CEP-31G CEP-31G* CEP-121G CEP-121G* LANL2DZ SDD
hartree fock HF -183   -183   -185 -185
density functional B3LYP -132   -132   -134 -135
Moller Plesset perturbation MP2 -162   -162   -163 -164
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.
Browse
PreviousNext