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Calculated singlet - triplet Gaps for CP+ (carbon monophosphide cation)

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
semi-empirical PM3  
composite G2 -58
G3 -68
G3B3 -64
G4 -66
CBS-Q -77

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 aug-cc-pVDZ aug-cc-pVTZ daug-cc-pVTZ
hartree fock HF -224 -334 -316 -341 -317 -317 -317 -314 -314 -315   -320 -319 -317 -322 -317 -317
density functional LSDA -10 -82 -82 -84 -85 -85 -85 -83 -83 -86     -90 -85 -91 -85  
BLYP -108 -103 -103 -105 -107 -107 -107 -105 -105 -109     -111 -108      
B1B95 -123   -119 -123 -121 -121 -121 -120 -120 -122     -126 -122 -127 -123  
B3LYP -130 -127 -127 -129 -130 -130 -131 -129 -129 -133   -131 -135 -132 -137 -132  
B3LYPultrafine         -130                     -132  
B3PW91 -138 -135 -135 -137 -138 -138 -138 -137 -137 -140     -142 -140      
mPW1PW91 -86 -143 -143 -145 -146 -146 -146 -145 -145 -149     -151 -148      
M06-2X     -139   -139                        
PBEPBE -111 -106 -106 -108 -109 -109 -109 -108 -108 -112     -114 -111      
PBE1PBE         -143                        
TPSSh         -135   -135     -137       -137      
wB97X-D     -145   -148   -149   -147     -150 -149 -150   -150  
B97D3   -113     -119   -124   -118   -119 -120       -260  
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 aug-cc-pVDZ aug-cc-pVTZ daug-cc-pVTZ
Moller Plesset perturbation MP2 94 -4 -49 -0 -33 -33 -33 -33 -33 -31   -33 -35 -28 -34 -26  
MP2=FULL 95 -3 -47 1 -32 -32 -32 -32 -32 -30     -34 -27      
MP3         -103   -103                    
MP3=FULL         -103   -103                    
MP4   2     -16       -16                
B2PLYP         -93                 -95      
Configuration interaction CID   -118 -135 -117 -129     -130                  
CISD   -125 -138   -133     -134                  
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 aug-cc-pVDZ aug-cc-pVTZ daug-cc-pVTZ
Quadratic configuration interaction QCISD   -73 -91 -73 -87 -87 -88 -89 -89 -93     -94 -93      
QCISD(T)                         -72 -69      
Coupled Cluster CCD   -71 -95 -68 -86 -86 -87 -89 -89 -90     -91 -90 -92 -89  
CCSD(T)                         -77 -74 -79 -74  
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 aug-cc-pVDZ aug-cc-pVTZ 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 -344 -323 -343 -325 -337 -341     -315
density functional B3LYP -139 -142 -139 -145 -131 -128     -132
PBEPBE                 -110
Moller Plesset perturbation MP2 -9 -41 -0 -35 -135 2     -31
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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