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Calculated singlet - triplet Gaps for CBr2 (dibromomethylene)

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 G2 81
G3 73
G3B3 72
G4 70
CBS-Q 73

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 aug-cc-pVDZ aug-cc-pVTZ daug-cc-pVTZ
hartree fock HF -91 -67 -53 -69 -42 -42 -42 -46 -46 -44 -41 -47 -40 -42 -35 -41 -41
density functional LSDA 73   75 81 80 80 78 73 73 72 75 73 78 74 82 76  
BLYP 78 87 81 89 85 85 83 78 78 76 78 77 81 77 84 78  
B1B95 44   53 52 59 59 58 54 54 54 57 54 59 56 63 57  
B3LYP 48 59 58 59 63 63 62 57 57 56 59 56 61 58 65 59  
B3LYPultrafine   59     63 63 62 57     59 57 61 58 65 59  
B3PW91 39 50 48 50 53 53 51 47 47 46 49 46 52 48 56 49  
mPW1PW91 30 42 41 41 46 46 44 40 40 40 43 39 45 42 49 43  
M06-2X 43 51 51 52 64 64 62 56 56 57 59 54 62 57 68 59  
PBEPBE 71 80 72 80 74 74 72 68 68 65 68 67 72 67 75 69  
PBEPBEultrafine   79     74 74 72 68     68 67 72 68 75 69  
PBE1PBE 31   42 42 47 47 45 41 41 41 44 41 46 43 50 44  
HSEh1PBE 32 43 41 42 47 47 45 41 41 41 44 41 46 43 50 44  
TPSSh 46 56 53 55 55 55 53 50 50 48 51 49 54 50 57 51  
wB97X-D 30 38 41 38 49 49 49 44 44 45 48 43 49 47 54 48  
B97D3 70 79 72 80 73 73 71 66 66 64 67 66 71 66 75 67  
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 aug-cc-pVDZ aug-cc-pVTZ daug-cc-pVTZ
Moller Plesset perturbation MP2 -15 16 36 17 52 52 54 45 45 54 58 49 50 59 60 63  
MP2=FULL -14 16 37 17 51 51 53 46 46 52 58 49 50 57 59 61  
MP3         45   46       47 39 43 47      
MP3=FULL   9 27 10 43 43 44 37 37 43 45 38 42 45 50    
MP4   46     71       63   73 67 69 73 77 77  
MP4=FULL   46     70       64   72   68 71 77 74  
B2PLYP 30 49 53 49 61 61 61 55 55 56 60 56 59 60 65 62  
B2PLYP=FULL 30 49 53 49 61 61 61 55 55 56 60 56 59 59 65 61  
B2PLYP=FULLultrafine -8 8 15 7 23 23 23 18 18 20   18 23 21 28 23  
Configuration interaction CID   1 8 2 26     19     23            
CISD   7 9 7 27     19     23            
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 aug-cc-pVDZ aug-cc-pVTZ daug-cc-pVTZ
Quadratic configuration interaction QCISD   30 36 31 54 54 54 46 46 49 51 48 51 51 57 54  
QCISD(T)         65     58     64 83 63 65 70 67  
QCISD(T)=FULL         64   65       63   62 62 69 64  
Coupled Cluster CCD   15 30 16 49 49 49 41 41 48 50 43 47 50 54 53  
CCSD         50         47 48 44 48 49 54 51  
CCSD=FULL         49         44 46 43 47 46 53 48  
CCSD(T)         63 63 64 56 56 61 63 59 61 63 68 66  
CCSD(T)=FULL         62           61 57 60 61 68 63  
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 aug-cc-pVDZ aug-cc-pVTZ 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 -64   -65   -69 -66     -42
density functional B3LYP 58   57   55 57     58
PBEPBE                 67
wB97X-D 46   45   38 40      
Moller Plesset perturbation MP2 23   26   21 24     59
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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