return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Excited State > Singlet triplet gap

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 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) 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 -57 -49 -49 -53 -29 -30 -26 -23 -25 -22   -25 -23 -21 -20 -17 -19 -19 -19
density functional LSDA 51     39 52     53                      
BLYP 100 87 87 82 95 94 95 96 93 99     93 96          
B1B95 65 53 53 49 63 57 63 65 63 67     64 65   67 66    
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 36 36 32 47 46 48 50 48 52     49 50          
M06-2X     60               73                
PBEPBE 61 51 51 45 58 57 58 60 58 62     58 60          
PBE1PBE         49                            
TPSSh         60   59     63       61          
wB97X-D     44   58   59   60     59 58 62     62    
B97D3   74     80   80   82   84 81   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 -25 -14 -14 -17 19 21 26 26 28 35   27 26 40 45 34 43 47  
MP2=FULL -25 -14 -14 -17 19 21 26 26 28 34     27 39 44     46  
MP3         34   37                        
MP3=FULL         34   41                        
MP4   3     41                            
B2PLYP                           79          
Configuration interaction CID   5 5 3 41     47                      
CISD   5 5 3 40     46                      
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   8 534 6 44 47 51 50 53 60     53 63          
QCISD(T)         46               55 66   62 68    
Coupled Cluster CCD   8 8 6 44 47 51 51 53 61     53 65   61 67    
CCSD         44                            
CCSD(T)         46               55 66   62 68    
CCSD(T)=FULL         46                            
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.
Browse
PreviousNext