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Calculated singlet - triplet Gaps for AsF (Arsenic monofluoride)

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
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) 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 -208 -175 -186 -180 -186 -186 -185 -184 -184 -185   -185 -185 -183 -182 -183 -182 -182 -182
density functional LSDA -133   -114 -116 -115 -115 -115 -111 -111 -114   -113 -114 -110   -113 -110    
BLYP -135 -113 -116 -117 -117 -117 -117 -113 -113 -117   -115 -116 -112          
B1B95 -145   -126 -125 -126 -126 -126 -123 -123 -125   -125 -125 -122   -124 -122    
B3LYP -141 -118 -122 -122 -124 -124 -124 -120 -120 -123   -122 -123 -119 -119 -122 -119 -119  
B3LYPultrafine         -124               -123 -119   -122 -119    
B3PW91 -149 -128 -133 -133 -135 -135 -135 -132 -132 -134   -133 -134 -131          
mPW1PW91 -153 -131 -137 -136 -139 -139 -139 -136 -136 -138   -137 -138 -136   -137 -135    
M06-2X -149 -124 -126 -135 -134 -134 -134 -132 -132 -133   -131 -134 -131   -134 -130    
PBEPBE -144 -123 -127 -128 -129 -129 -130 -126 -126 -129   -127 -128 -126   -128 -125    
PBEPBEultrafine         -129               -128 -126   -128 -125    
PBE1PBE -153   -137 -136 -139 -139 -139 -136 -136 -139   -137 -138 -136   -138 -135    
HSEh1PBE -153 -129 -134 -134 -136 -136 -136 -133 -133 -136   -134 -135 -132   -135 -132    
TPSSh         -135   -135             -131          
wB97X-D     -119   -120   -119   -115     -115 -119 -113     -112    
B97D3   -128     -130   -129   -124   -124 -126   -126     -126    
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 -169 -143 -145 -149 -146 -146 -147 -144 -144 -138   -145 -146 -135 -129 -144 -132 -127  
MP2=FULL -169 -143 -145 -148 -146 -146 -146 -143 -143 -137   -145 -146 -134 -128 -143 -132 -126  
MP3         -143   -143                        
MP3=FULL         -142   -142                        
MP4   -131     -134       -131     -133 -134 -122   -132 -119    
MP4=FULL   -131     -134       -131       -134 -122   -131 -119    
Configuration interaction CID   -143 -147 -148 -150     -148                      
CISD   -142 -146 -147 -150     -148                      
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   -131 -130 -135 -131 -131 -131 -129 -129 -122   -132 -132 -122   -130 -120    
QCISD(T)         -124             -124 -124 -113   -122 -111    
Coupled Cluster CCD   -131 -130 -135 -130 -130 -130 -128 -128 -120   -132 -131 -120   -128 -118    
CCSD         -132             -133 -133 -122 -119 -130 -120 -118  
CCSD=FULL         -133             -134 -133 -123 -119 -130 -120 -118  
CCSD(T)         -123             -123 -123 -113 -110 -121 -111 -109  
CCSD(T)=FULL         -123             -124 -123 -113 -110 -121 -111 -53  
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 -185   -185   -184 -184     -184
density functional B3LYP -127   -127   -126 -127     -120
PBEPBE                 -127
Moller Plesset perturbation MP2 -154   -155   -153 -154     -135
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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