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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
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                              
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    
Moller Plesset perturbation MP2FC 89 52 52 45 25 25 22 24 24 26 25 20 27 31 18 28 31 27 21 28
MP2FU   52     26 26 23 25 25     21 29 32 18     29 22 29
MP3         -100                              
MP4         43                              
B2PLYP         -37   -40                          
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 MP2FC 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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