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Calculated doublet - quartet Gaps for C2+ (carbon diatomic cation)

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Vibrational zero-point energy (zpe) has not been included. Click on an entry for details including zpe.
doublet - quartet gaps in kJ mol-1.
Negative values indicate that the quartet state has a lower energy than the doublet state.
Methods with predefined basis sets
semi-empirical PM3  
composite G2 -39
G3 -51
G3B3 -52
G4 -49
CBS-Q -50

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 -315 -307 -307 -315 -308 -308 -309 -310 -310 -309     -310 -309 -309 -312 -309 -309 -309
density functional BLYP -64 -57 -57 -59 -51 -51 -49 -48 -48 -48     -50 -48          
B1B95 -153 -135 -135 -137 -138 -138 -138 -139 -139 -140     -141 -138   -70 -151    
B3LYP -150 -133 -133 -137 -137 -137 -137 -137 -137 -139     -140 -136 -135 -141 -136 -135  
B3LYPultrafine         -137                            
B3PW91 -156 -140 -140 -144 -143 -143 -144 -143 -143 -144     -146 -142          
mPW1PW91 -164 -149 -149 -153 -151 -151 -152 -152 -152 -152     -154 -150          
M06-2X     -171                                
PBEPBE -122 -63 -63 -66 -106 -106 -52 -106 -106 -108     -109 -104          
HSEh1PBE         -148                            
TPSSh         -141   -141     -141       -139          
wB97X-D     -160   -161   -162   -163     -160 -162 -161     -161    
B97D3   -121     -67   -67   -67   -64 -66   -65     -65    
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 -57 -52 -52 -56 -65 -65 -66 -65 -65 -61     -70 -59 -54 -71 -58 -53  
MP2=FULL -57 -51 -51 -56 -64 -64 -66 -65 -65 -60     -69 -56 -52     -52  
MP3         -143   -143                        
MP3=FULL         -143   -144                        
MP4   -47     -59       -59         -51          
Configuration interaction CID   -138 -138 -144 -157     -160                      
CISD   -122 -122 -128 -141     -144                      
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   -65 -65 -70 -87 -87 -88 -90 -90 -87     -92 -87          
QCISD(T)         -59               -65 -56   -67 -55    
Coupled Cluster CCD   -95 -95 -101 -118 -118 -119 -121 -121 -118     -123 -118   -125 -117    
CCSD         -96                            
CCSD(T)         -62               -67 -59 -55 -69 -58 -54  
CCSD(T)=FULL         -61                   -53     -52  
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 -321 -310 -319 -309 -313 -313     -309
density functional B3LYP -155 -150 -154 -149 -138 -138     -136
PBEPBE                 -40
Moller Plesset perturbation MP2 -77 -85 -69 -74 -57 -57     -58
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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