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III.D.10.

Calculated singlet - triplet Gaps for ClO+ (chlorine monoxide cation)

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 AM1  
PM3  
PM6  
composite G1 -96
G2MP2 -98
G2 -100
G3 -109
G3B3 -107
G4 -103
CBS-Q -110

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
hartree fock HF -334 -290 -223 -304 -219 -219 -220 -221 -221 -217 -223 -220 -218 -217 -222 -218 -217
density functional LSDA -174 -144 -144 -147 -138 -138 -136 -137 -137 -133   -137 -132   -135 -132  
SVWN   -150     -169   -136                    
BLYP -173 -151 -147 -148 -142 -142 -140 -141 -141 -140   -142 -138        
B1B95 -183 -163 -163 -171 -159 -159 -158 -160 -160 -155   -159 -155 -154 -157 -154 -153
B3LYP -184 -159 -154 -157 -150 -150 -149 -150 -150 -148 -149 -150 -147 -146 -148 -146 -145
B3LYPultrafine         -150                     -146  
B3PW91 -190 -163 -158 -161 -154 -154 -153 -154 -154 -152   -154 -152        
mPW1PW91 -195 -167 -161 -166 -158 -158 -157 -158 -158 -156   -158 -156        
M06-2X         -144                        
PBEPBE -180 -156 -151 -153 -146 -146 -145 -146 -146 -144   -146 -143 -142     -142
PBE1PBE         -159                        
TPSSh         -153   -152           -150        
Moller Plesset perturbation MP2 -159 -76 -102 -63 -102 -102 -100 -101 -101 -101 -98 -100 -97   -97 -95  
MP2=FULL -158 -76 -102 -62 -101 -101 -100 -101 -101 -101   -100 -97        
MP3         -126   -126                    
MP3=FULL         -125   -124                    
MP4   -63     -100       -97                
B2PLYP         -137               -133        
Configuration interaction CID   -129 -138 -124 -138     -138                  
CISD     -143   -143     -143                  
Quadratic configuration interaction QCISD     -135   -132 -132 -131 -132 -132 -129   -133 -128        
QCISD(T)         -117             -117 -113   -117 -112  
Coupled Cluster CCD   -111 -121 -105 -118 -118 -117 -118 -118 -118   -118 -116   -117 -115  
CCSD         -129                        
CCSD(T)                       -113 -111   -113 -110  

Methods with effective core potentials (select basis sets)
CEP-31G CEP-31G* CEP-121G CEP-121G* LANL2DZ SDD
hartree fock HF -301 -227 -302 -226 -332 -321
density functional B3LYP -160 -153 -159 -152 -160 -157
Moller Plesset perturbation MP2 -73 -102 -66 -100 -76 -68
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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