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III.D.10.

Calculated singlet - triplet Gaps for AsF (Arsenic monofluoride)

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 -96
G2MP2 -100
G2 -99
G3 -107
G3B3 -107
G4 -103
CBS-Q -94

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 aug-cc-pVDZ aug-cc-pVTZ
hartree fock HF -208 -175 -186 -180 -186 -186 -185 -184 -184 -185 -185 -185 -183 -183 -182
density functional LSDA -133 -114 -114 -116 -115 -115 -115 -111 -111 -114   -114 -110 -113 -110
BLYP -135 -113 -116 -117 -117 -117 -117 -113 -113 -117   -116 -112    
B1B95 -145 -126 -126 -125 -126 -126 -126 -123 -123 -125   -125 -122 -124 -122
B3LYP -141 -118 -122 -122 -124 -124 -124 -120 -120 -123 -122 -123 -119 -122 -119
B3LYPultrafine         -124                   -119
B3PW91 -149 -128 -133 -133 -135 -135 -135 -132 -132 -134   -134 -131    
mPW1PW91 -153 -131 -137 -136 -139 -139 -139 -136 -136 -138   -138 -136 -137 -135
PBEPBE -144 -123 -127 -128 -129 -129 -130 -126 -126 -129   -128 -126 -128 -125
PBE1PBE         -139                    
TPSSh         -135   -135           -131    
Moller Plesset perturbation MP2 -169 -143 -145 -149 -146 -146 -147 -144 -144 -138 -145 -146 -135 -144 -132
MP2=FULL -169 -143 -145 -148 -146 -146 -146 -143 -143 -137   -146 -134 -143 -132
MP3         -143   -143                
MP3=FULL         -142   -142                
MP4   -131     -134       -131       -122    
Configuration interaction CID   -143 -147 -148 -150     -148              
CISD   -142 -146 -147 -150     -148              
Quadratic configuration interaction QCISD   -131 -130 -135 -131 -131 -131 -129 -129 -122   -132 -122 -130 -120
QCISD(T)         -124             -124 -113    
Coupled Cluster CCD   -131 -130 -135 -130 -130 -130 -128 -128 -120   -131 -120 -128 -118
CCSD         -132             -133 -122    
CCSD(T)         -123             -123 -113 -121 -111
CCSD(T)=FULL         -123             -123 -113 -121 -111

Methods with effective core potentials (select basis sets)
CEP-31G CEP-31G* CEP-121G CEP-121G* LANL2DZ SDD
hartree fock HF -185   -185   -184 -184
density functional B3LYP -127   -127   -126 -127
Moller Plesset perturbation MP2 -154   -155   -153 -154
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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