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Calculated singlet - triplet Gaps for BP (Boron 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 G1 -9
G2MP2 -6
G2 -11
G3 -22
G3B3 -23
G4 -23
CBS-Q -22

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 -195 -186 -190 -195 -196 -196 -195 -192 -192 -202 -197 -199 -200 -200 -202 -201 -200
density functional LSDA -5 -24 -24 -25 -27 -27 -28 -26 -26 -29 -28 -32 -28   -33 -29  
BLYP -29 -43 -45 -46 -49 -49 -49 -46 -46 -52 -49 -53 -49   -53 -50  
B1B95 -41   -55 -59 -58 -58 -59 -57 -57 -61 -60 -63 -60   -64 -60  
B3LYP -50 -61 -63 -65 -67 -67 -67 -65 -65 -71 -68 -72 -68 -68 -72 -69 -68
B3LYPultrafine   -61     -67 -67 -67 -65     -68 -72 -68   -72 -69  
B3PW91 -56 -67 -69 -71 -73 -73 -73 -72 -72 -76 -75 -78 -75   -79 -76  
mPW1PW91 -63 -73 -75 -78 -80 -80 -80 -78 -78 -83 -81 -84 -82   -85 -82  
M06-2X -57 -68 -65 -70 -68 -68 -68 -69 -69 -71 -72 -73 -71   -75 -71  
PBEPBE -31 -45 -47 -48 -50 -50 -51 -49 -49 -54 -52 -55 -52   -56 -53  
PBEPBEultrafine   -45     -50 -50 -51 -49     -52 -55 -52   -56 -53  
PBE1PBE -61   -72 -75 -77 -77 -77 -75 -75 -80 -79 -82 -79   -83 -80  
HSEh1PBE -60 -70 -72 -74 -76 -76 -76 -75 -75 -80 -78 -81 -78   -82 -79  
TPSSh -53 -65 -68 -68 -72 -72 -72 -70 -70 -74 -73 -76 -73 -73 -76 -74 -73
wB97X-D -60 -75 -76 -80 -81 -81 -81 -79 -79 -84 -82 -85 -82 -82 -86 -83 -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 46 -4 -17 -6 -16 -16 -16 -15 -15 -9 -16 -17 -7 -4 -16 -6 -3
MP2=FULL 47 -4 -16 -5 -15 -15 -15 -14 -14 -8 -15 -16 -6 -3 -15 -5 -2
MP3         -58   -58       -59 -60 -53        
MP3=FULL   -57 -58 -61 -58 -58 -58 -57 -57 -53 -59 -60 -52   -59 -51  
MP4   13     2       2   1 -1 5   -2 5  
MP4=FULL   14     3       3     -1 5   -1 5  
B2PLYP -18 -37 -44 -40 -46 -46 -46 -44 -44 -47 -47 -50 -46   -51 -46  
B2PLYP=FULL -18 -37 -43 -40 -45 -45 -46 -44 -44 -47 -47 -50 -45   -50 -45  
B2PLYP=FULLultrafine -103 -106 -109 -112 -114 -114 -114 -111 -111 -118 -115 -118 -116   -120 -117  
Configuration interaction CID   -64 -75 -68 -77     -77                  
CISD   -63 -74 -68 -76     -76                  
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   -30 -44 -34 -44 -44 -45 -44 -44 -49 -48 -51 -50   -53 -50  
QCISD(T)         -27     -27     -29 -32 -28   -33 -28  
QCISD(T)=FULL         -27   -28         -32 -27 -26 -33 -26 -26
QCISD(TQ)         -44   -45         -47 -42 -41 -48 -43 -41
QCISD(TQ)=FULL         -44   -44         -47 -41 -40 -48 -40 -40
Coupled Cluster CCD   -38 -48 -41 -50 -50 -51 -51 -51 -51 -53 -54 -51   -55 -51  
CCSD         -55         -58 -58 -61 -58 -57 -62 -59 -57
CCSD=FULL         -55         -58 -58 -60 -57 -57 -62 -57 -57
CCSD(T)         -31 -31   -31     -33 -36 -32 -31 -37 -32 -30
CCSD(T)=FULL         -31           -33 -36 -30 -30 -36 -30 -30
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 -197 -204 -196 -202 -188 -189      
density functional B3LYP -77 -82 -77 -81 -65 -63      
wB97X-D -79 -82 -78 -80 -76 -77      
Moller Plesset perturbation MP2 -16 -23 -8 -19 -4 -3      
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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