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You are here: Calculated > Energy > Excited State > Singlet triplet gap

Calculated singlet - triplet Gaps for CCO (Dicarbon monoxide)

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 G1 -68
G2MP2 -68
G2 -70
G3 -81
G3B3 -80
G4 -78
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 -171 -149 -149 -147 -157 -157 -156 -158 -158 -162   -157 -159 -159 -159 -159 -159 -159 -159
density functional LSDA -112 -101 -101 -100 -103 -103 -101 -102 -102 -103   -101 -102 -101   -102 -101    
BLYP -110 -98 -98 -97 -101 -101 -99 -100 -100 -102   -99 -101 -100          
B1B95 -121 -107 -107 -106 -111 -111 -110 -111 -111 -113   -110 -112 -111   -111 -110    
B3LYP -115 -102 -102 -101 -106 -106 -104 -105 -105 -108   -104 -106 -105 -105 -105 -105 -105  
B3LYPultrafine   -102     -106 -106 -104 -105       -104 -106 -105   -105 -105    
B3PW91 -124 -111 -111 -110 -117 -117 -115 -116 -116 -119   -115 -117 -117          
mPW1PW91 -127 -114 -114 -113 -120 -120 -118 -119 -119 -122   -119 -120 -120   -120 -120    
M06-2X -115 -107 -107 -104 -110 -110 -109 -109 -109 -111   -109 -110 -109   -110 -109    
PBEPBE -120 -108 -108 -107 -113 -113 -111 -112 -112 -114   -111 -113 -112   -112 -111    
PBEPBEultrafine   -108     -113 -113 -111 -112       -111 -113 -112   -112 -111    
PBE1PBE -128 -114 -114 -113 -120 -120 -119 -120 -120 -123   -119 -121 -121   -120 -120    
HSEh1PBE -128 -114 -114 -113 -120 -120 -119 -120 -120 -123   -119 -121 -120   -120 -120    
TPSSh   -114 -114 -113 -121 -121 -120 -121   -123   -120 -121 -121   -121 -121    
wB97X-D     -104   -108   -107   -108     -108 -107 -108     -108    
B97D3   -108     -112   -110   -111   -112 -112   -113     -113    
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 -71 -80 -80 -76 -94 -94 -92 -94 -94 -94   -92 -96 -90 -87 -94 -89 -86  
MP2=FULL -71 -79 -79 -76 -94 -94 -92 -94 -94 -94   -92 -96 -91 -87 -94 -89 -86  
MP3         -96   -96         -96 -98 -94          
MP3=FULL         -96   -95         -96 -98 -95          
MP4   -64     -81       -82     -80 -84 -80   -83 -78    
MP4=FULL   -64     -81       -82       -84 -80   -83 -79    
B2PLYP -100 -93 -93 -92 -100 -100 -98 -100 -100 -101   -98 -101 -99   -100 -98    
B2PLYP=FULL -100 -93 -93 -92 -100 -100 -98 -100 -100 -101   -98 -101 -99   -100 -98    
Configuration interaction CID   -92 -92 -90 -108     -110                      
CISD   -95 -95 -93 -109     -111                      
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   -76 -76 -74 -88 -88 -87 -90 -90 -90   -88 -90 -88   -91 -87    
QCISD(T)         -82             -82 -85 -82   -85 -80    
QCISD(T)=FULL         -83   -82           -85 -82 -80 -85 -81 -80  
QCISD(TQ)         -83   -83           -85 -83 -81 -85 -81    
QCISD(TQ)=FULL         -83   -83           -86 -83 -80 -85 -82    
Coupled Cluster CCD   -71 -71 -69 -86 -86 -86 -88 -88 -88   -87 -89 -87   -89 -85    
CCSD         -89             -89 -91 -89 -88 -91 -88 -87  
CCSD=FULL         -89             -89 -91 -90 -88 -91 -89 -88  
CCSD(T)         -82             -82 -84 -81 -80 -84 -80 -79  
CCSD(T)=FULL         5753             -82 -84 -82 -80 -84 -81 -79  
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 -145 -154 -147 -156 -145 -145     -160
density functional B3LYP -99 -105 -100 -105 -99 -99     -105
PBEPBE                 -112
Moller Plesset perturbation MP2 -71 -92 -71 -92 -71 -71     -91
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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