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Calculated singlet - triplet Gaps for PH (phosphorus monohydride)

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 G2 -102
G3 -106
G3B3 -106
G4 -102
CBS-Q -104

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 cc-pV(T+d)Z daug-cc-pVTZ
hartree fock HF -244 -191 -199 -190 -198 -197 -194 -193 -192 -197   -195 -199 -195 -194 -195 -193 -193   -193
density functional LSDA -184     -139 -135     -130                        
BLYP -186 -139 -138 -138 -137 -136 -132 -131 -129 -134     -137 -130            
B1B95 -201   -147 -145 -144 -139 -141 -139 -138 -141     -145 -139   -140 -137      
B3LYP -188 -141 -141 -140 -140 -139 -136 -135 -133 -137   -136 -141 -134 -133 -135 -132 -132    
B3LYPultrafine         -140                       -132      
B3PW91 -200 -153 -154 -153 -153 -153 -150 -150 -148 -151     -154 -148            
mPW1PW91 -204 -157 -158 -156 -157 -157 -154 -154 -152 -155     -158 -153            
M06-2X     -141   -134                              
PBEPBE -201 -154 -153 -153 -152 -152 -149 -148 -147 -150     -153 -147   -147 -145      
PBE1PBE         -158                              
HSEh1PBE   -157     -158   -155             -153            
TPSSh         -157   -154             -152            
wB97X-D     -137   -138   -135   -133     -134 -180 -132     -130      
B97D3   -148     -149   -145   -144   -143 -144   -143     -142      
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 cc-pV(T+d)Z daug-cc-pVTZ
Moller Plesset perturbation MP2 -221 -168 -168 -166 -167 -166 -163 -162 -160 -152   -162 -165 -148 -142 -156 -144 -140 -148  
MP2=FULL -220 -167 -167 -166 -166 -165 -162 -161 -159 -151     -164 -147 -141 -156 -143 -139 -147  
MP3         -160   -162                          
MP3=FULL         -159                              
MP4   -157     -156       -150                      
B2PLYP         -147                 -137            
Configuration interaction CID   -153 -155 -152 -154     -151                        
CISD   -153 -156 -152 -155     -151                        
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 cc-pV(T+d)Z daug-cc-pVTZ
Quadratic configuration interaction QCISD   -141 -143 -140 -142 -142 -140 -139 -139 -128     -140 -127            
QCISD(T)         -132               -131 -118   -126 -115      
Coupled Cluster CCD   -141 -142 -140 -141 -141 -139 -139 -138 -127     -139 -125   -134 -122      
CCSD         -142                              
CCSD(T)         -132               -131 -118 -114 -126 -115      
CCSD(T)=FULL         -133                   -115     -114    
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 cc-pV(T+d)Z 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 -193 -202 -193 -202 -197 -192     -195
density functional B3LYP -140 -141 -140 -141 -144 -141     -133
PBEPBE                 -146
Moller Plesset perturbation MP2 -169 -168 -168 -167 -173 -168     -147
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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