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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
composite G4 19

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
density functional LSDA                     -307            
BLYP                     -277            
B1B95                     -88            
B3LYPultrafine   -79       -94 -96 -95     -94 -98 -96   -100 -96  
B3PW91                     -95            
mPW1PW91                     -104       -110 -107  
M06-2X -60 -84 -84 -89   -94 -96 -98 -98 -97 -96 -99 -98   -101 -98  
PBEPBE                     -61       -67 -63  
PBEPBEultrafine   -47     -339 -62 -64 -62     -61 -65 -63   -67 -63  
PBE1PBE -68 -86 -86 -91   -101 -103 -102 -102 -106 -101 -105 -103   -107 -104  
HSEh1PBE -68 -0 -86 -91 -101 -101   -102 -102 -106 -101 -105 0   -107 -104  
TPSSh   -79 -79 -83 -93 -93 -95 -94     -93 -97 -95   -98 -95  
Moller Plesset perturbation MP2=FULL                     26         30  
MP3             -115       -103 -106 -103        
MP3=FULL         -100   -103       -103 -105 -101        
MP4                     47 36 46   33 45  
MP4=FULL   74     44       44     37 48   33 48  
B2PLYP 8 -17 -17 -23   -37   -38   -41 -37 -41 -38   -44 -39  
B2PLYP=FULL 8   -17 -23   -37   -38 -38 -40 -37 -41 -38   -44 -38  
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
Quadratic configuration interaction QCISD                     -17       -28 -26  
QCISD(T)                     16            
QCISD(T)=FULL         17   12         9 12 13 4 12 13
QCISD(TQ)         6   1         -1 -1 0 -6 -2 2
QCISD(TQ)=FULL         7   2         -1 1 2 -6 1 12
Coupled Cluster CCD                     -48            
CCSD                     -27 -32 -34 -34 -37 -35 -34
CCSD=FULL         -24           -28 -32 -33 -34 -37 -33 -34
CCSD(T)                     14            
CCSD(T)=FULL                     14 7   11 2 10 10
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
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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