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Calculated singlet - triplet Gaps for PCl (phosphorus chloride)

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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 -91
G2MP2 -93
G2 -92
G3 -98
G3B3 -99
G4 -96
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 aug-cc-pVDZ aug-cc-pVTZ daug-cc-pVTZ
hartree fock HF -381 -185 -185 -185 -185 -185 -184 -183   -183   -184 -186 -182 -183   -181
density functional LSDA -158     -118 -111     -108                  
BLYP   -120 -117 -120 -116 -116 -114 -112         -116 -111      
B3LYP   -126 -123 -126 -123 -123 -121 -119   -119   -120 -123 -117 -119    
B3LYPultrafine                               -116  
B3PW91   -135 -132 -136 -132 -132 -131 -130   -129     -132 -127      
mPW1PW91   -136     -133 -133 -132 -131         -134 -129      
M06-2X     -122   -118                        
PBE1PBE         -137                        
TPSSh         -133   -132     -130       -129      
wB97X-D     -121   -123   -122   -122     -121 -122 -118   -117  
B97D3   -131     -129   -128   -127   -124 -126   -125   -124  
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 aug-cc-pVDZ aug-cc-pVTZ daug-cc-pVTZ
Moller Plesset perturbation MP2   -149 -143 -150 -143 -143 -142 -140   -128   -140 -141 -125 -136    
MP2=FULL   -149     -143 -143 -141 -139         -141   -135    
MP3             -140                    
MP3=FULL         -139   -138                    
MP4         -133                        
B2PLYP         -128                 -119      
Configuration interaction CID         -147     -144                  
CISD   -146     -147                        
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 aug-cc-pVDZ aug-cc-pVTZ daug-cc-pVTZ
Quadratic configuration interaction QCISD   -135     -131 -131 -130 -129 -129       -129        
QCISD(T)         -123                        
Coupled Cluster CCD         -130     -128                  
CCSD(T)         -123                        
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 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 -189 -189 -189 -190 -190 -185     -181
density functional B3LYP -127 -124 -127 -124 -129 -125     -116
PBEPBE                 -121
Moller Plesset perturbation MP2 -153 -145 -152 -143 -154 -149     -124
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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