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III.D.10.

Calculated doublet - quartet Gaps for CH (Methylidyne)

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 AM1  
PM3  
composite G1 84
G2MP2 82
G2 81
G3 70
G3B3 69
G4 74
CBS-Q 78

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 -57 -49 -49 -53 -29 -30 -26 -23 -25 -22 -25 -23 -21 -20 -17 -19 -19
density functional LSDA 51 42 42 39 52 50 52 53 50 55   51 52   54    
BLYP 100 87 87 82 95 94 95 96 93 99   93 96        
B1B95 64 53 53 49 63 62 64 65 63 67   64 65   67    
B3LYP 85 75 75 70 85 84 86 87 85 89 85 85 87 88 88 88 88
B3LYPultrafine         85                     88  
B3PW91 50 40 40 37 52 50 52 54 52 56   53 54        
mPW1PW91 44 35 36 32 46 45 47 49 48 52   47 49        
PBEPBE 61 51 51 45 58 57 58 60 58 62   58 60        
PBE1PBE         49                        
TPSSh         60   59           61        
Moller Plesset perturbation MP2 -25 -14 -14 -17 19 21 26 26 28 35 27 26 40 45 34 43 47
MP2=FULL   -14     19 21 26 26 28     27 39 44      
MP3         34   37                    
MP3=FULL         34   41                    
MP4   3     41                        
B2PLYP                         79        
Configuration interaction CID         41     47                  
CISD   5     40                        
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)         46             55 66     68  

Methods with effective core potentials (select basis sets)
CEP-31G CEP-31G* CEP-121G CEP-121G* LANL2DZ SDD
hartree fock HF -42 -20 -46 -25 -49 -49
density functional B3LYP 75 89 73 87 67 67
Moller Plesset perturbation MP2 -7 28 -8 27 -13 -12
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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