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Calculated singlet - triplet Gaps for PF (phosphorus monofluoride)

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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
composite G1 -101
G2MP2 -104
G2 -102
G3 -109
G3B3 -109
G4 -105
CBS-Q -108

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 daug-cc-pVTZ
hartree fock HF -456 -183 -189 -188 -192 -192 -193 -190   -193   -192 -194 -193   -192   -191
density functional LSDA -145     -123 -120     -117                    
BLYP   -120 -121 -124 -123 -123 -123 -119         -124 -122        
B3LYP   -125 -127 -130 -129 -129 -130 -126   -129   -129 -131 -128   -129    
B3LYPultrafine                                 -127  
B3PW91   -135 -137 -140 -140 -140 -141 -138   -140     -141 -140        
mPW1PW91   -136     -142 -142 -143 -140         -143 -142        
M06-2X     -124   -122                          
PBE1PBE         -145                          
TPSSh         -141   -142             -141        
wB97X-D     -124   -129   -129   -127     -128 -129 -127     -126  
B97D3   -131     -135   -135   -133   -134 -134   -134     -133  
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 daug-cc-pVTZ
Moller Plesset perturbation MP2   -147 -146 -153 -150 -150 -151 -146   -138   -148 -150 -137 -132 -146    
MP2=FULL   -147     -149 -149 -150 -146         -149   -130 -146    
MP3             -146                      
MP3=FULL         -146   -146                      
MP4         -138                          
B2PLYP         -135                 -130        
Configuration interaction CID         -153     -151                    
CISD   -146     -153                          
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 daug-cc-pVTZ
Quadratic configuration interaction QCISD   -135     -136 -136 -137 -134 -134       -135          
QCISD(T)         -129                          
Coupled Cluster CCD         -135     -132                    
CCSD         -137                          
CCSD(T)         -128                          
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 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 -194 -198 -194 -198 -194 -189     -192
density functional B3LYP -134 -133 -134 -133 -135 -131     -128
PBEPBE                 -135
Moller Plesset perturbation MP2 -160 -154 -159 -153 -160 -155     -137
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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