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III.D.10.

Calculated singlet - triplet Gaps for HCF (Fluoromethylene)

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 PM6  
composite G1 74
G2MP2 74
G2 73
G3 61
G3B3 61
G4 63
CBS-Q 65

Methods with standard basis sets
3-21G 3-21G* 6-31G 6-31G* 6-31G** 6-31+G** 6-311G* TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ
hartree fock HF -44 -44 -55 -26 -27 -27 -23 -28 -24 -26 -28 -26 -26
density functional SVWN 38     53   51              
BLYP 47 47 -549 58 57 57 59   57 56      
B1B95 35 35 27 45 49 49 53   51 42   43  
B3LYP 37 37 29 51 49 49 52 47 50 49 45 49 49
B3LYPultrafine       51                 49
B3PW91 23 23 15 36 34 33 38   36 34      
mPW1PW91 15 18 9 29 27 26 31   29 27      
M06-2X       52                  
PBEPBE 33 33 26 43 42 40 44   42 40   41  
PBEPBEultrafine       43                  
PBE1PBE       32                  
HSEh1PBE       31                  
TPSSh       35   33       33      
Moller Plesset perturbation MP2 8 8 -1 36 36 37 40 37 39 45   39 46
MP2=FULL 8     35 36 37 40   39        
MP3       40   41              
MP3=FULL       40   41              
MP4       53                  
B2PLYP       49           51      
Configuration interaction CID       33     36            
CISD 9     34                  
Quadratic configuration interaction QCISD 20     48 49 50 51   52        
QCISD(T)       53     57            
Coupled Cluster CCD       47     51   52        
CCSD       47     50            
CCSD(T)       53 54   56            

Methods with effective core potentials (select basis sets)
CEP-31G CEP-31G* CEP-121G CEP-121G* LANL2DZ SDD
hartree fock HF -50   -53   -56 -56
density functional B3LYP 30   29   25 26
Moller Plesset perturbation MP2 5   5   -0 1
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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