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Calculated singlet - triplet Gaps for C2 (Carbon diatomic)

18 11 02 13 31
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 PM3  
composite G2 27
G3 18
G3B3 17
G4 19
CBS-Q 18

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 cc-pV(T+d)Z cc-pCVDZ cc-pCVTZ daug-cc-pVTZ
hartree fock HF -200 -228 -228 -235 0 -244 -246 -248 -248 -251   -246 -248 -251 -251 -252 -252 -252 -251 -248 -251 -252
density functional LSDA -4 -22 -22 -28 -55 -39 -41 -39 -39 -42     -43 -39   -45     -39      
BLYP -36 -50 -50 -55 -66 -66 -67 -65 -65 -70     -68 -66         -66      
B1B95 -51 -70 -70 -75 -94 -83 -85 -85 -85 -87     -87 -96   -100 -96   -96      
B3LYP -62 -79 -79 -84 -94 -94 -96 -95 -95 -99   -94 -98 -96 -96 -100 -96 -96 -96 -97 -95  
B3LYPultrafine         -94                       -96          
B3PW91 -62 -80 -80 -86 -96 -96 -97 -97 -97 -100     -99 -97         -97      
mPW1PW91 -70 -91 -89 -94 -106 -106 -108 -107 -105 -109     -110 -108         -108      
M06-2X     -84   -94                                  
PBEPBE -31 -47 -47 -52 -121 -121 -326 -328 -328 -340     -320 -327         -63      
PBE1PBE         -101                                  
TPSSh         -93   -95             -95                
wB97X-D     -92   -107   -109   -109     -108 -109 -109     -110          
B97D3   -60     -197   -185   -190   -186 -188   -74     -187          
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 cc-pV(T+d)Z cc-pCVDZ cc-pCVTZ daug-cc-pVTZ
Moller Plesset perturbation MP2 89 52 52 45 25 25 22 24 24 26   25 20 27 31 18 28 31 27 21 28  
MP2=FULL 90 52 52 45 26 26 23 25 25 27     21 29 32 18 30 32 29 22 29  
MP3         -100   -100                              
MP3=FULL         -100   -103                              
MP4   74     43       43                          
B2PLYP         -37   -40   -38         -38                
B2PLYP=FULL   -17     -37   -40                              
Configuration interaction CID   -57 -57 -67 -93     -98                            
CISD   -41 -41 -51 -80     -85                            
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 cc-pV(T+d)Z cc-pCVDZ cc-pCVTZ daug-cc-pVTZ
Quadratic configuration interaction QCISD   30 30 20 -15 -15 -20 -21 -21 -23     -22 -25         -25      
QCISD(T)         16               8 10   3 9          
QCISD(TQ)         6                       -2          
Coupled Cluster CCD   -5 -5 -14 -46 -46 -49 -52 -52 -53     -53 -54   -58 -54          
CCSD         -24                                  
CCSD(T)         14               7 8 9 2 7 9 8 6 8  
CCSD(T)=FULL         15                 10         10 6 8  
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 cc-pV(T+d)Z cc-pCVDZ cc-pCVTZ 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 -240 -249 -235 -245 -230 -230     -251
density functional B3LYP -104 -113 -100 -109 -83 -83     -96
PBEPBE                 -201
Moller Plesset perturbation MP2 20 2 34 18 45 45     28
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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