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III.D.10.

Calculated singlet - triplet Gaps for PH (phosphorus monohydride)

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 AM1  
PM3  
PM6  
composite G1 -101
G2MP2 -104
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) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pV(T+d)Z
hartree fock HF -244   -199 -190 0 -197 -194 -193 -192 -197 0 -199 -195 -194 -195 -193 -193 -195
density functional LSDA -184 95 -137 -139 -135 -134 -131 -130 -129 -131   -135 -128   -130      
SVWN   0     0   0                      
BLYP   -139 -138 -138 -137 -136 -132 -131 -129 -134   -137 -130          
B1B95 -193 64 -145 -144 -144 -143 -140 -139 -138 -140   -143 -139   -140      
B3LYP -188 -141 -141 -140 -140 -139 -136 -135 -133 -137 0 -141 -134 -133 -135 -132 -132 -134
B3LYPultrafine         -140                     -132    
B3PW91   -153 -154 -153 -153 -153 -150 -150 -148 -151   -154 -148          
mPW1PW91 -242 -155 -158 -156 -156 -155 -153 -152 -152 -155   -156 -151          
M06-2X         0                          
PBEPBE   -154 -153 -153 -152 -152 -149 -148 -147 -150   -153 -147   -147 -145   -154
PBE1PBE         0                          
HSEh1PBE         0                          
TPSSh         0   0           0          
Moller Plesset perturbation MP2   -168 -168 -166 -167 -166 -163 -162 -160 -152 0 -165 -148 -142 -156 -144 -140 -148
MP2=FULL   -167     -166 -165 -162 -161 -159     -164 -147 -141 -156     -147
MP3         -160   0                      
MP3=FULL         0                          
MP4   -157     -156                          
B2PLYP         0               0          
Configuration interaction CID         -154     -151                    
CISD   -153     -155                          
Quadratic configuration interaction QCISD   -141     -142 -142 -140 -139 -139     -140 -127         -126
QCISD(T)         -132             -131 -118          
Coupled Cluster CCD   -141     -141 -141 -139 -139       -139 -125          
CCSD         -142                          
CCSD(T)         -132             -131 -118 -114       -118
CCSD(T)=FULL                           -115        

Methods with effective core potentials (select basis sets)
CEP-31G CEP-31G* CEP-121G CEP-121G* LANL2DZ SDD
hartree fock HF -193 -202 -193 -202 -197 -192
density functional B3LYP -140 -141 -140 -141 -144 -141
Moller Plesset perturbation MP2 -169 -168 -168 -167 -173 -168
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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