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III.D.10.

Calculated singlet - triplet Gaps for CHBr (bromomethylene)

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 38
G2MP2 36
G2 35
G3 25
G3B3 24
CBS-Q 29

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 -123 -98 -94 -103 -76 -76 -73 -73 -74 -74 -76 -70 -71 -71 -67 -70 -71
density functional LSDA 3 4 4 -0 17 17 18 16 15 18 15 19 19   22 20  
SVWN   6     17 17 18 16 15 18   19 19   22 20  
BLYP 14 19 15 13 25 25 25 24 23 24 22 25 25        
B1B95 -11 -7 -7 -13 8 8 8 8 7 9 6 10 10   14 11  
B3LYP -7 0 -1 -5 12 11 13 12 11 12 10 13 13 13 16 14 14
B3LYPultrafine         12                        
B3PW91 -20 -14 -15 -21 -3 -3 -2 -3 -3 -3 -4 -1 -1        
mPW1PW91 -28 -21 -21 -27 -9 -9 -8 -8 -9 -8 -10 -6 -7   -3 -5  
M06-2X -15 -10 -10 -14 8 7 8 6 5 9 4 10 9   13 10  
PBEPBE 0 4 0 -3 9 9 10 9 8 9 7 11 10   14 11  
PBE1PBE -28 -21 -21 -27 -8 -8 -8 -8 -9 -8 -9 -6 -6   -2 -5  
HSEh1PBE -28 -20 -21 -27 -9 -9 -8 -8 -9 -8 -10 -6 -6   -2 -5  
TPSSh         -3   -3           -2        
Moller Plesset perturbation MP2 -68 -44 -35 -49 -9 -8 -4 -7 -6 1 -4 -4 6   4 10  
MP2=FULL -68 -44 -35 -49 -10 -8 -4 -7 -5 -0 -5 -4 4   4 8  
MP3         -6   -4                    
MP3=FULL         -7   -2                    
MP4   -23     8       11       21        
Configuration interaction CID   -42 -42 -46 -15     -14                  
CISD   -38 -40 -43 -14     -13                  
Quadratic configuration interaction QCISD   -25 -25 -29 3 4 7 3 5 9 5 8 11   13 13  
QCISD(T)         9           13 15 20   21 22  
Coupled Cluster CCD   -34 -29 -38 -1 1 3 0 2 7 2 5 10   11 13  
CCSD         0             6 9        
CCSD(T)         8           12 14 19 68 20 21 22
CCSD(T)=FULL         7             14 16 19 19 19 10

Methods with effective core potentials (select basis sets)
CEP-31G CEP-31G* CEP-121G CEP-121G* LANL2DZ SDD
hartree fock HF -94   -97   -100 -99
density functional B3LYP -2   -3   -7 -6
Moller Plesset perturbation MP2 -39   -38   -43 -42
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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