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III.D.10.

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

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
semi-empirical AM1  
PM3  
PM6  
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) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ
hartree fock HF -178   -150 -150 -152 -152 -152 -152 -152 -154 -153 -153 -155 -155 -157 -155 -155
density functional LSDA -109 345 -92 -91 -92 -92 -93 -92 -92 -94   -94 -93   -95 -93  
SVWN   -90     -99   -93                    
BLYP -111 -90 -93 -91 -94 -94 -94 -93 -93 -95   -94 -94        
B1B95 -108 -100 -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         -99                        
PBEPBE -121 -101 -105 -102 -106 -106 -106 -106 -106 -108   -107 -108 -108     -108
PBE1PBE         -112                        
HSEh1PBE         -112                        
TPSSh         -111   -112           -114        
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                  
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  

Methods with effective core potentials (select basis sets)
CEP-31G CEP-31G* CEP-121G CEP-121G* LANL2DZ SDD
hartree fock HF -153 -157 -155 -158 -150  
density functional B3LYP -96 -102 -96 -102 -95 -93
Moller Plesset perturbation MP2 -99 -111 -99 -110 -97 -95
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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