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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* 6-311G** 6-31G(2df,p) 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       49          
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   52                      
PBEPBE 33 33 26 43 42 40 44       42 40   41  
PBEPBEultrafine       43                      
PBE1PBE       32                      
HSEh1PBE 18     31   29           29      
TPSSh       35   33     36     33      
wB97X-D   32   48   46   48   45 46 48     47
B97D3 39     49   48   47             46
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
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                      
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
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                
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

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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