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Calculated singlet - triplet Gaps for HCCl (Chloromethylene)

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
semi-empirical PM3  
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) 6-311+G(3df,2p) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ daug-cc-pVTZ
hartree fock HF -106 -86 -95 -95 -74 -75 -71 -67 -68 -66   -69 -64 -65 -65 -60 -63 -64 -64
density functional LSDA 15   -3 4 13 12 15 16 15 20   15 19 19   24 20    
BLYP 27 27 11 16 21 21 23 24 23 27   23 26 25          
B1B95 3   -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 -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       -0          
wB97X-D     -16   2   4   7     6 4 10     12    
B97D3   15     7   10   10   13 11   13     14    
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 daug-cc-pVTZ
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                      
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 daug-cc-pVTZ
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  
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 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 -86 -63 -89 -67 -91 -91     -65
density functional B3LYP 3 14 2 12 -1 -0     14
PBEPBE                 9
Moller Plesset perturbation MP2 -32 -0 -31 0 -36 -34     10
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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