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III.D.10.

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

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 AM1  
PM3  
PM6  
composite G1 -38
G2MP2 -41
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) cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ
hartree fock HF -315 -307 -307 -315 -308 -308 -309 -310 -310 -309 -310 -309 -309 -312 -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        
PBEPBE -122 -63 -63 -66 -106 -106 -52 -106 -106 -108 -109 -104        
HSEh1PBE         -148                      
TPSSh         -141   -141         -139        
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                
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

Methods with effective core potentials (select basis sets)
CEP-31G CEP-31G* CEP-121G CEP-121G* LANL2DZ SDD
hartree fock HF -321 -310 -319 -309 -313 -313
density functional B3LYP -155 -150 -154 -149 -138 -138
Moller Plesset perturbation MP2 -77 -85 -69 -74 -57 -57
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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