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Calculated singlet - triplet Gaps for GaP (Gallium 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 -47
G3 -49
G3B3 -48
G4 -48
CBS-Q -51

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
hartree fock HF -78 -182 -182 -187 -183 -183 -181 -184 -184 -183 -186 -187 -187 -234 -189 -188 -235
density functional LSDA -22   -61 -86 -125 -48 -127 -95 -116 -125 -116 -193 -118   -114 -147  
BLYP 20 -64 -71 -69 -69 -69 -66 -72 -72 -68 -72 -75 -71   -76 -72  
B1B95 -25   -77 -79 -76 -76 -73 -79 -79 -73 -79 -80 -77   -82 -78  
B3LYP 25 -79 -84 -84 -83 -83 -80 -86 -86 -82 -86 -88 -85 -93 -90 -86 -93
B3LYPultrafine   -79     -83 -83 -80 -86     -86 -88 -85   -90 -86  
B3PW91 -62 -83 -87 -87 -86 -86 -84 -89 -89 -85 -90 -92 -89   -93 -90  
mPW1PW91 -35 -88 -92 -92 -91 -91 -89 -94 -94 -90 -94 -96 -94   -98 -95  
M06-2X -108 -87 -85 -100 -93 -93 -91 -94 -94 -89 -93 -95 -92   -97 -92  
PBEPBE -2336 -241 -208 -228 -196 -201 -204 -203 -203 -219 -209 -210 -212   -213 -210  
PBEPBEultrafine   -65     -69 -69 -67 -73     -73 -75 -73   -77 -74  
PBE1PBE -34   -90 -91 -90 -90 -87 -93 -93 -89 -93 -95 -93   -97 -94  
HSEh1PBE -34 -86 -90 -90 -89 -89 -86 -92 -92 -88 -92 -94 -92   -96 -92  
TPSSh -58 -79 -85 -81 -81 -81 -78 -84 -84 -80 -85 -86 -85 -83 -88 -85 -83
wB97X-D -108 -86 -88 -93 -89 -89 -87 -92 -92 -87 -92 -94 -91 -90 -95 -92 -90
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
Moller Plesset perturbation MP2 200 -64 -60 -66 -62 -62 -60 -64 -64 -54 -61 -64 -51 -47 -64 -50 -45
MP2=FULL 203 -63 -58 -63 -57 -57 -55 -58 -58 -44 -60 -63 -46 -37 -63 -45 -32
MP3         -86   -85       -89 -90 -80        
MP3=FULL   -87 -85 -88 -84 -84 -82 -87 -87 -74 -88 -89 -77   -88 -76  
MP4   -52     -55       -58   -54 -58 -47   -60 -47  
MP4=FULL   -51     -51       -52     -57 -43   -59 -43  
B2PLYP 67 -67 -71 -72 -71 -71 -69 -74 -74 -68 -73 -75 -70   -76 -70  
B2PLYP=FULL 68 -67 -71 -71 -69 -69 -67 -72 -72 -65 -73 -75 -68   -76 -68  
B2PLYP=FULLultrafine 7 -117 -120 -122 -119 -119 -117 -122 -122 -119 -122 -124 -122   -126 -123  
Configuration interaction CID   -98 -104 -100 -104     -106                  
CISD   -89 -100 -92 -100     -102                  
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
Quadratic configuration interaction QCISD   -61 -72 -63 -72 -72 -71 -74 -74 -71 -75 -77 -72   -80 -72  
QCISD(T)         -59     -61     -60 -62 -55   -64 -55  
QCISD(T)=FULL         -57   -56         -62 -52 -54 -63 -52 -50
QCISD(TQ)         -64   -63         -67 -59 -64 -69 -59 -62
QCISD(TQ)=FULL         -63   -61         -67 -56   -68 -59  
Coupled Cluster CCD   -82 -84 -84 -85 -85 -84 -88 -88 -80 -88 -89 -81   -90 -80  
CCSD         -79         -76 -82 -84 -77   -85 -77 -91
CCSD=FULL         -78         -72 -83 -83 -75 -88 -85 -75 -84
CCSD(T)         -62 -62   -65     -64 -66 -58   -68 -58 -61
CCSD(T)=FULL         -61           -64 -65 -55 -57 -67 -55 -53
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

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   -192 -193      
density functional B3LYP -93   -93   -95 -97      
wB97X-D -99   -99   -104 -106      
Moller Plesset perturbation MP2 -73   -70   -72 -81      
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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