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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 AM1  
PM3  
PM6  
composite G1 99
G2MP2 98
G2 98
G3 91
G3B3 91
G4 94
CBS-Q 91

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 cc-pV(T+d)Z aug-cc-pV(T+d)Z
hartree fock HF 66 9 17 9 19 18 19 18 18 17 18 18 17 16 18 17 17 18 18
ROHF                                   18 18
density functional LSDA 134 79 79 70 81 80 81 82 80 82 82 82 83   82 83   84 84
SVWN   67     81 80 81 82 80 82   82 83   82 83   84 84
BLYP 144 77 86 79 87 86 87 88 87 88   88 90         91 90
B1B95 121 63 75 66 78 76 77 86 76 77 77 79 80   80 79   80 79
B3LYP 137 73 83 74 84 83 84 85 84 84 85 85 86 85 85 86 85 87 86
B3LYPultrafine         84           85 85 86   85 86      
B3PW91 119 53 64 55 65 64 65 66 65 66   66 67         68 67
mPW1PW91 114 47 60 51 59 58 59 60 61 61   60 61   62     64 63
M06-2X 120 60 74 66 78 77 78 75 74 80 78 82 81   81 81   83 82
PBEPBE 124 56 65 57 66 65 66 67 66 66 67 67 68   67 68   69 68
PBEPBEultrafine         66           67 67 68   67 68      
PBE1PBE 114 60 60 50 61 61 61 61 60 61 61 62 63   62 63   64 63
HSEh1PBE 115 50 61 52 62 61 62 63 62 62 63 63 64   63 64   65 64
TPSSh   52 61 53 61 60 61 62     62 63 63   63 63   64 64
Moller Plesset perturbation MP2 91 32 52 33 54 56 57 54 58 64 60 60 68   62 69   71 70
MP2=FULL   33     55 57 58 56 60     60     63     80 75
MP3         64   66       71 71 79         82 80
MP3=FULL         65   69       72 72 80         89 84
MP4   42     67               82         86 84
MP4=FULL                                   92 87
B2PLYP         77                            
Configuration interaction CID         65     64                   78 76
CISD   40     64                         77 75
Quadratic configuration interaction QCISD   44     69 72 73 69 74     77 82         85 83
QCISD(T)         70 73 74 70       78 84         87 85
Coupled Cluster CCD   43     69 72 73 69       77 83         86 85
CCSD         69 72 73 69       77 82         85 83
CCSD=FULL         70           77 77 83 83 79 84 83 90 85
CCSD(T)         70 73 74 70       78 84         87 85
CCSD(T)=FULL         71           79 78 85 85 80 86 85 93 88

Methods with effective core potentials (select basis sets)
CEP-31G CEP-31G* CEP-121G CEP-121G* LANL2DZ SDD
hartree fock HF 9 18 9 18 -11 10
density functional B3LYP 73 82 74 84 56 75
Moller Plesset perturbation MP2 34 55 35 58 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.
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