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Calculated singlet - triplet Gaps for SiP+ (Silicon monophosphide cation)

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 -70
G2MP2 -73
G2 -73
G3 -82
G3B3 -81
G4 -77
CBS-Q -79

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-pVTZ
hartree fock HF -178   -150 -150 -152 -152 -152 -152 -152 -154   -153 -153 -155 -155 -157 -155 -155 -155
density functional LSDA -109 345 -92 -91 -92 -92 -93 -92 -92 -94     -94 -93   -95 -93    
BLYP -111 -90 -93 -91 -94 -94 -94 -93 -93 -95     -94 -94          
B1B95 -108   -100 -101 -103 -103   -104 -104 -104     -104 -104 -104 -105 -104 -104  
B3LYP -115 -93 -97 -94 -97 -97 -98 -97 -97 -99   -98 -99 -98 -99 -100 -98 -99  
B3LYPultrafine         -97                       -98    
B3PW91 -123 -103 -108 -104 -109 -109 -109 -109 -109 -111     -110 -111          
mPW1PW91 -126 -106 -111 -107 -112 -112 -112 -112 -112 -115     -114 -115          
M06-2X     -103   -99                            
PBEPBE -121 -101 -105 -102 -106 -106 -106 -106 -106 -108     -107 -108 -108     -108  
PBE1PBE         -112                            
HSEh1PBE   -106     -112   -112             -114          
TPSSh         -111   -112     -115       -114          
wB97X-D     -128   -133   -134   -130     -134 -134 -135     -136    
B97D3   -125     -101   -102   -104   -105 -103   -105     -105    
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-pVTZ
Moller Plesset perturbation MP2 -117 -95 -107 -97 -107 -107 -108 -106 -106 -103   -107 -108 -102   -109 -101    
MP2=FULL -117 -95 -107 -96 -107 -107 -107 -106 -106 -103     -107 -102     -101    
MP3         -102   -102                        
MP3=FULL         -102   -103                        
MP4   -82     -95       -94                    
B2PLYP         -98                 -97          
Configuration interaction CID   -102 -109 -102 -109     -109                      
CISD   -103 -108 -103 -108     -108                      
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-pVTZ
Quadratic configuration interaction QCISD   -92 -95 -92 -95 -95 -96 -95 -95 -91     -96 -91          
QCISD(T)         -89               -89 -84   -90 -83    
Coupled Cluster CCD   -92 -96 -92 -96 -96 -97 -96 -96 -91     -97 -91   -98      
CCSD         -95                            
CCSD(T)                         -89 -84   -90 -83    
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-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 -153 -157 -155 -158 -150       -155
density functional B3LYP -96 -102 -96 -102 -95 -93     -99
PBEPBE                 -108
Moller Plesset perturbation MP2 -99 -111 -99 -110 -97 -95     -103
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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