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Calculated singlet - triplet Gaps for SiH2 (silicon dihydride)

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 99
G2MP2 98
G2 98
G3B3 91
G4 94

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 cc-pV(T+d)Z aug-cc-pV(T+d)Z daug-cc-pVTZ
hartree fock HF         19   19                       18 18 17
ROHF                                     18 18  
density functional LSDA 134 79 79 70 81 80 81 82 80 82   82 82 83   82 83   84 84  
BLYP     86 79 87   87 88           90         91 90  
B1B95 121   75 66 78 76 77 86 76 77   77 79 80   80 79   80 79  
B3LYP       74       85         85     85     87 86  
B3LYPultrafine         84             85 85 86   85 86        
B3PW91     64 55     65 66         66 67         68 67  
mPW1PW91                                     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 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   62 63 63   63 63   64 64  
wB97X-D     80   84   84   84     85 84 86     86        
B97D3   73     79   79   78   80 80   81     80        
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 cc-pV(T+d)Z aug-cc-pV(T+d)Z daug-cc-pVTZ
Moller Plesset perturbation MP2         54   57 54               62     71 70  
MP2=FULL                                     80 75  
MP3         64   66         71 71 79         82 80  
MP3=FULL         65   69         72 72 80         89 84  
MP4         67                           86 84  
MP4=FULL                                     92 87  
Configuration interaction CID         65     64                     78 76  
CISD         64                           77 75  
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 cc-pV(T+d)Z aug-cc-pV(T+d)Z daug-cc-pVTZ
Quadratic configuration interaction QCISD             73 69         77           85 83  
QCISD(T)                                     87 85  
Coupled Cluster CCD         69   73 69         77 83         86 85  
CCSD                                     85 83  
CCSD=FULL         70             77 77 83 83 79 84 83 90 85  
CCSD(T)                                     87 85  
CCSD(T)=FULL         71             79 78 85 85 80 86 85 93 88  
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 cc-pV(T+d)Z aug-cc-pV(T+d)Z 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                 17
density functional B3LYP 73 82 74 84 56 75     86
PBEPBE                 68
Moller Plesset perturbation MP2                 68
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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