return to home page

III.D.10.

Calculated singlet - triplet Gaps for SiH2 (silicon dihydride)

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 PM6  
composite G1 99
G2MP2 98
G2 98
G3 91
G3B3 91
CBS-Q 91
Methods with standard basis sets
3-21G 3-21G* 6-31G 6-31G* 6-31G** 6-31+G** 6-311G* TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ
hartree fock HF 9 17 9 19 18 19 18 18 18 17 16 18 17
density functional SVWN 67     81   81              
BLYP 77 86 79 87 86 87 88   88 90      
B1B95 63 75 66 78 76 77 78   79 80   80  
B3LYP 73 83 74 84 83 84 85 85 85 86 85 85 86
B3LYPultrafine       84                  
B3PW91 53 64 55 65 64 65 66   66 67      
mPW1PW91 47 60 51 59 58 59 60   60 61      
M06-2X       78                  
PBEPBE 56 65 57 66 65 66 67   67 68   67  
PBEPBEultrafine       66                  
HSEh1PBE       62                  
Moller Plesset perturbation MP2FC 32 52 33 54 56 57 54 60 60 68   62 69
MP2FU 33     55 57 58 56   60        
MP3       64                  
MP4 42     67                  
B2PLYP       77   78              
Configuration interaction CID       65     64            
CISD 40     64                  
Quadratic configuration interaction QCISD 44     69 72 73 69   77 82      
QCISD(T)       70 73 74 70   78 84      
Coupled Cluster CCD 43     69 72 73 69   77 83      
CCSD       69 72 73 69   77 82      
CCSD(T)       70 73 74 70   78 84      
Methods with effective core potentials (select basis sets)
CEP-31G CEP-31G* CEP-121G CEP-121G* LANL2DZ SDD
hartree fock HF 9   9   -11 10
density functional B3LYP 73   74   56 75
Moller Plesset perturbation MP2FC 34   35   14 34
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.
Browse
PreviousNext