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III.D.10.

Calculated singlet - triplet Gaps for HCCl (Chloromethylene)

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 40
G2MP2 40
G2 38
G3 27
G3B3 27
G4 28
CBS-Q 30

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 -106 -86 -95 -95 -74 -75 -71 -67 -68 -66 -69 -64 -65 -65 -60 -63 -64
density functional LSDA 15 -3 -3 4 13 12 15 16 15 20 15 19 19   24 20  
SVWN   13     13 12 15 16 15 20   19 19   24 20  
BLYP 27 27 11 16 21 21 23 24 23 27 23 26 25        
B1B95 3 -11 -11 -7 6 6 7 11 10 13 9 13 13   17 14  
B3LYP 7 10 -5 -0 9 9 12 13 12 16 12 15 15 15 19 17 16
B3LYPultrafine         9             15 15   19 17  
B3PW91 -7 -6 -20 -16 -6 -6 -4 -1 -2 1 -3 1 1        
mPW1PW91 -15 -12 -26 -23 -12 -12 -9 -6 -7 -5 -8 -4 -5   0 -3  
M06-2X 0 -1 -14 -10 5 5 7 8 7 13 7 12 12   17 13  
PBEPBE 12 11 -5 -0 5 5 7 9 8 11 7 11 10   15 11  
PBEPBEultrafine         5             11 10   15 11  
PBE1PBE -15 -26 -26 -22 -11 -11 -9 -6 -7 -4 -8 -4 -4   1 -3  
HSEh1PBE -15 -12 -26 -22 -11 -12 -9 -6 -7 -4 -8 -4 -4   0 -3  
TPSSh         -6   -4           -0        
Moller Plesset perturbation MP2 -55 -33 -41 -41 -11 -10 -5 -4 -3 6 -2 0 10 14 8 13 16
MP2=FULL -55 -32 -40 -40 -12 -10 -6 -4 -3 6 -2 0 9 13 8 12 15
MP3         -7   -6                    
MP3=FULL         -8   -2                    
MP4   -12     5       14   14 17 24   24 27  
MP4=FULL   -11     4       13     17 22   24 24  
Configuration interaction CID   -31 -45 -39 -15     -9                  
CISD   -27 -44 -36 -15     -8                  
Quadratic configuration interaction QCISD   -15 -29 -23 1 2 6 7 8 14 8 12 16   17 18  
QCISD(T)         7           15 19 24   25 26  
Coupled Cluster CCD   -22 -32 -30 -1 -0 4 5 6 14 6 10 16 18 16 18 19
CCSD         -1           7 11 15 16 16 16 17
CCSD=FULL         -1           6 10 12 14 16 14 15
CCSD(T)         7           15 18 23 25 24 25 25
CCSD(T)=FULL         6           14 18 21 23 24 23 70

Methods with effective core potentials (select basis sets)
CEP-31G CEP-31G* CEP-121G CEP-121G* LANL2DZ SDD
hartree fock HF -86 -63 -89 -67 -91 -91
density functional B3LYP 3 14 2 12 -1 -0
Moller Plesset perturbation MP2 -32 -0 -31 0 -36 -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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