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Calculated singlet - triplet Gaps for AlP (Aluminum 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 -36
G3 -41
G3B3 -40
G4 -40
CBS-Q -43

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 -213 -186 -177 -191 -181 -181 -181 -179 -179 -184 -181 -185 -185 -185 -188 -186 -185
density functional LSDA -46   -40 -52 -43 -43 -44 -41 -41 -43 -43 -47 -43   -49 -44  
BLYP -77 -66 -60 -71   -64 -64 -61 -61 -65 -63 -67 -64        
B1B95 -83   -68 -81 -71 -71 -71 -69 -69 -71 -71 -75 -71   -76 -72  
B3LYP -90 -82 -75 -86 -79 -79 -79 -76 -76 -80 -79 -82 -79 -79 -84 -80 -79
B3LYPultrafine   -82     -79 -79 -79 -76     -79 -82 -79   -84 -80  
B3PW91 -92 -85 -78 -89 -82 -82 -82 -80 -80 -83 -82 -86 -83        
mPW1PW91 -98 -90 -83 -95 -87 -87 -87 -85 -85 -88 -87 -91 -89   -93 -89  
M06-2X -95 -86 7623 -86 -75 -75 -75 -73 -73 -74 -75 -77 -73   -79 -74  
PBEPBE -71 -67 -60 -72 -64 -64 -65 -62 -62 -66 -64 -68 -66   -70 -66  
PBEPBEultrafine   -67     -64 -64 -65 -63     -64 -68 -66   -70 -66  
PBE1PBE -98   -82 -94 -86 -86 -86 -84 -84 -87 -86 -90 -88   -92 -88  
HSEh1PBE -97 -88 -81 -93 -85 -85 -85 -83 -83 -86 -85 -89 -87   -91 -87  
TPSSh   -83 -77 -86 -79 -79 -79 -77     -79 -83 -81   -85 -82  
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 -64 -56 -48 -62 -53 -53 -54 -50 -50 -47 -54 -57 -47 -42 -57 -47 -41
MP2=FULL -63 -55 -46 -62 -51 -51 -52 -48 -48 -43 -52 -55 -43 -32 -55 -41 -30
MP3         -78   -79       -79 -82 -74        
MP3=FULL         -77   -77       -79 -82 -71        
MP4   -41     -45       -42   -46 -50 -42   -52 -42  
MP4=FULL   -41     -43       -41     -49 -40   -51 -39  
B2PLYP -73 -64 -60 -70 -64 -64 -65 -62 -62 -63 -64 -68 -63   -69 -64  
B2PLYP=FULL -73 -64 -59 -69 -64 -64 -64 -61 -61 -62 -64 -67 -62   -69 -62  
Configuration interaction CID   -95 -93 -100 -97     -95                  
CISD   -86 -88 -91 -93     -91                  
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   -53 -59 -57 -63 -63 -64 -61 -61 -66 -65 -69 -66   -71 -67  
QCISD(T)         -49           -50 -53 -48   -55 -48  
QCISD(T)=FULL         -49   -50         -53 -47 -40 -54 -46 -39
QCISD(TQ)         -55   -56         -58 -52 -49 -60 -52 -49
QCISD(TQ)=FULL         -54                 -42 -59 -50  
Coupled Cluster CCD   -77 -73 -83 -77 -77 -78 -75 -75 -75 -79 -83 -76   -84 -76  
CCSD         -71           -73 -77 -72 -70 -79 -72 -69
CCSD=FULL         -71           -74 -76 -71 -65 -78 -70 -64
CCSD(T)         -53           -54 -58 -52 -49 -59 -52 -48
CCSD(T)=FULL         -53           -54 -57 -50 -43 -59 -49 -42
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 -196 -188 -194 -187 -194 -188      
density functional B3LYP -92 -87 -91 -87 -91 -83      
Moller Plesset perturbation MP2 -70 -64 -65 -59 -62 -59      
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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