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You are here: Calculated > Energy > Excited State > Singlet triplet gap

Calculated singlet - triplet Gaps for LiP (Lithium monophosphide)

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 -91
G3 -98
G3B3 -98
G4 -94
CBS-Q -95

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-pVDZ daug-cc-pVTZ
hartree fock HF -206 -168 -173 -168 -172 -172 -170 -168 -168 -173 -170 -174 -173 -171 -171 -171 -170 -170 -171 -170
density functional BLYP -117 -116 -115 -117 -116 -116 -113 -111 -111 -115 -110 -115 -115 -111   -113 -110   -113 -110
B1B95 -127 -124 -124 -125 -124 -124   -120 -120 -122 -119 -124 -123 -120   -121 -119      
B3LYP -121 -119 -119 -120 -120 -120 -117 -115 -115 -119 -115 -119 -119 -116 -115 -117 -114 -115 -117 -114
B3LYPultrafine   -119     -120 -120 -117 -115   -119 -115 -119 -119 -116   -117 -114   -117 -114
B3PW91 -131 -131 -132 -132 -132 -132 -130 -128 -128 -132 -129 -132 -132 -129   -131 -129   -131 -129
mPW1PW91 -134 -134 -136 -135 -136 -136 -134 -132 -132 -136 -132 -136 -136 -133   -134 -132   -134 -132
M06-2X -125 -119 -118 -114 -114 -114 -112 -111 -111 -111 -109 -115 -112 -109   -111 -108   -111 -108
PBEPBE -129 -130 -129 -132 -131 -131 -128 -126 -126 -130 -126 -130 -130 -127   -128 -126   -128 -126
PBEPBEultrafine   -130     -131 -131 -128 -126   -130 -126 -130 -130 -127   -128 -126   -128 -126
PBE1PBE -135 -136 -136 -136 -136 -136 -134 -132 -132 -136 -133 -137 -136 -133   -134 -133   -134 -133
HSEh1PBE -135 -134 -136 -135 -136 -136 -134 -131 -131 -136 -132 -136 -136 -133   -134 -132   -134 -132
TPSSh -135 -133 -135 -133 -135 -135 -133 -131 -131 -135 -131 -135 -135 -132 -132 -133 -132 -132 -133 -132
wB97X-D -124 -116 -117 -118 -119 -119 -116 -115 -115 -117 -114 -119 -118 -115 -114 -116 -114 -114 -116 -114
B97D3 -138 -125 -127 -125 -127 -127 -124 -122 -122 -127 -122 -126 -124 -122 -123 -122 -122 -123 -122 -122
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-pVDZ daug-cc-pVTZ
Moller Plesset perturbation MP2 -131 -141 -144 -142 -143 -143 -140 -137 -137 -133 -128 -144 -141 -130 -124 -137 -127 -123 -136 -127
MP2=FULL -130 -141 -143 -142 -142 -142 -139 -137 -137 -132 -127 -144 -141 -129 -123 -136 -126 -122 -136 -126
MP3         -136   -134       -121 -138 -134 -122         -130 -119
MP3=FULL   -134 -138 -134 -136 -136 -133 -131 -131 -125 -121 -137 -134 -122   -129 -118   -129 -118
MP4   -130     -131       -126   -116 -133 -129 -117   -125 -114   -125 -114
MP4=FULL   -129     -131       -126   -115   -129 -116   -124 -113   -124 -113
B2PLYP -124 -123 -125 -124 -125 -125 -123 -120 -120 -121 -117 -125 -124 -118   -121 -116   -121 -116
B2PLYP=FULL -124 -123 -125 -124 -125 -125 -122 -120 -120 -121 -117 -125 -124 -118   -121 -116   -121 -116
B2PLYP=FULLultrafine -139 -134 -137 -135 -137 -137 -134 -132 -132 -136 -132 -137 -137 -133   -134 -132   -134 -132
Configuration interaction CID   -128 -133 -129 -132     -128     -121   -131 -122         -128 -119
CISD   -129 -133 -130 -132     -128     -121   -131 -122         -128 -119
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-pVDZ daug-cc-pVTZ
Quadratic configuration interaction QCISD   -124 -124 -125 -123 -123 -121 -119 -119 -111 -109 -124 -120 -109   -117 -107   -117 -107
QCISD(T)         -117     -113     -102 -118 -115 -103   -111 -100   -111 -100
QCISD(T)=FULL         -117   -115       -103   -114 -103 -100 -111 -100 -99 -110 -100
QCISD(TQ)         -115   -113       -100   -112 -101   -109 -98   -109 -98
QCISD(TQ)=FULL         -115   -113       -102   -112 -101   -109 -98   -108 -98
Coupled Cluster CCD   -123 -124 -123 -123 -123 -121 -119 -119 -111 -109 -124 -121 -109   -117 -107   -117 -107
CCSD         -123 -123 -121 -119 -119 -111 -109 -124 -120 -109 -106 -117 -107 -105 -117 -107
CCSD=FULL         -123         -112 -111 -125 -121 -110 -107 -117 -107 -106 -116 -107
CCSD(T)         -117 -117 -115 -113 -113 -105 -103 -118 -114 -103 -99 -111 -100 -98 -111 -100
CCSD(T)=FULL         -117           -103 -118 -114 -103 -100 -111 -100 -99 -110 -100
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-pVDZ 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 -168 -174 -169 -175 -171 -168     -172
density functional BLYP                 -112
B1B95                 -120
B3LYP -120 -121 -120 -121 -121 -119     -116
B3LYPultrafine                 -116
B3PW91                 -130
mPW1PW91                 -134
M06-2X                 -111
PBEPBE                 -128
PBEPBEultrafine                 -128
PBE1PBE                 -134
HSEh1PBE                 -134
TPSSh                 -133
wB97X-D -114 -115 -115 -115 -118 -118     -115
B97D3                 -123
Moller Plesset perturbation MP2 -142 -144 -142 -142 -144 -141     -131
MP2=FULL                 -130
MP3                 -123
MP3=FULL                 -123
MP4                 -118
MP4=FULL                 -118
B2PLYP                 -119
B2PLYP=FULL                 -119
B2PLYP=FULLultrafine                 -134
Configuration interaction CID                 -123
CISD                 -123
Quadratic configuration interaction QCISD                 -110
QCISD(T)                 -104
QCISD(T)=FULL                 -105
QCISD(TQ)                 -102
QCISD(TQ)=FULL                 -104
Coupled Cluster CCD                 -110
CCSD                 -110
CCSD=FULL                 -113
CCSD(T)                 -104
CCSD(T)=FULL                 -106
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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