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III.D.10.

Calculated singlet - triplet Gaps for C2 (Carbon diatomic)

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 AM1  
PM3  
PM6  
composite G1 29
G2MP2 27
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) 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
hartree fock HF -200 -228 -228 -235 -244 -244 -246 -248 -248 -251 -246 -248 -251 -251 -252 -252 -252 -251 -248 -251
density functional LSDA -4 -22 -22 -28 -39 -39 -41 -39 -39 -42   -43 -39   -45     -39    
SVWN   -22     -266   -41                          
BLYP -36 -50 -50 -266 -66 -71 -228 -88 -65 -70   -68 -66         -66    
B1B95 -51 -70 -70 -75 -94 -83 -85 -85 -85 -87   -87 -96   -100     -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         -94                              
PBEPBE -31 -47 -47 -52 -62 -62 -64 -62 -62 -66   -65 -63         -63    
PBE1PBE         -101                              
TPSSh         -93   -95           -95              
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   52     26 26 23 25 25     21 29 32 18     29 22 29
MP3         -100   -100                          
MP3=FULL         -100   -103                          
MP4         43                              
B2PLYP         -37               -38              
Configuration interaction CID         -93     -98                        
CISD   -41     -80                              
Quadratic configuration interaction QCISD   30     -15 -15 -20 -21 -21     -22 -25         -25    
QCISD(T)         16                              
QCISD(TQ)         6                     -2        
Coupled Cluster CCD         -46     -52       -53                
CCSD         -24                              
CCSD(T)         14             7 8   2 7   8 6 8
CCSD(T)=FULL         15               10         10 6 8

Methods with effective core potentials (select basis sets)
CEP-31G CEP-31G* CEP-121G CEP-121G* LANL2DZ SDD
hartree fock HF -240 -249 -235 -245 -230 -230
density functional B3LYP -104 -113 -100 -109 -83 -83
Moller Plesset perturbation MP2 20 2 34 18 45 45
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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