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Calculated doublet - quartet Gaps for CH (Methylidyne)

18 11 02 13 31
Vibrational zero-point energy (zpe) has not been included. Click on an entry for details including zpe.
doublet - quartet gaps in kJ mol-1.
Negative values indicate that the quartet state has a lower energy than the doublet state.
Methods with predefined basis sets
semi-empirical PM3  
composite G4 74

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   -49 -49 -53 -29 -30 -26 -23   -22   -25 -23 -21   -17     -19
density functional LSDA 51     39 52     53                      
BLYP   87 87 82 95 94 95 96         93 96          
B3LYP   75 75 70 85 84 86 87   89   85 85 87   88      
B3LYPultrafine                                 88    
B3PW91   40 40 37 52 50 52 54   56     53 54          
mPW1PW91   35     46 45 47 49         47 49          
M06-2X     60                                
PBE1PBE         49                            
TPSSh         60   59     63       61          
wB97X-D     44   58   59   60     59 59 62     62    
B97D3   74     80   80   82   84 81   81     81    
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   -14 -14 -17 19 21 26 26   35   27 26 40 45 34 43 47  
MP2=FULL   -14     19 21 26 26         27   44        
MP3             37                        
MP3=FULL         34   41                        
MP4   3     41                            
B2PLYP                           79          
Configuration interaction CID         41     47                      
CISD   5     40                            
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   8     44 47 51 50 53       53 63          
QCISD(T)         46               55 66          
Coupled Cluster CCD   8     44 47 51 51         53 65          
CCSD         44                            
CCSD(T)                         55 66     68    
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 -42 -20 -46 -25 -49 -49     -21
density functional B3LYP 75 89 73 87 67 67     87
PBEPBE                 59
Moller Plesset perturbation MP2 -7 28 -8 27 -13 -12     39
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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