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III.D.10.

Calculated singlet - triplet Gaps for NH2+ (Amino 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 116
G2MP2 116
G2 117
G3 129
G3B3 128
G4 -125
CBS-Q 122

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 cc-pV(T+d)Z
hartree fock HF 244 243 243 246 -0 215 215 214 213 210   209 211 211 210 211 210 211
density functional LSDA 150 170 170 176 143 145 144 143 143 140   141 139         139
BLYP 135 154 154 160 131 132 132 131 131 129   130 128         128
B1B95 157 171 171 176 144 146 145 144 144 142   141 141 141   141   141
B3LYP 148 163 163 169 138 140 139 138 138 136 -141 137 135 135 136 135 135 135
B3LYPultrafine         138                     -135    
B3PW91 166 182 182 187 157 159 159 157 157 155   155 154         154
mPW1PW91 173 187 187 192 162 164 164 163 162 160   160 160         160
PBEPBE 155 174 174 181 152 154 153 152 152 150   150 149 149   148 149 149
TPSSh         -169   -171           -166          
Moller Plesset perturbation MP2 201 200 200 203 164 162 161 165 160 152 -162 157 149 145 155 148 144 149
MP2=FULL 201 200 200 203 164 162 161 165 160 152   157 150 146   149 145 150
MP3         153   -151                      
MP3=FULL         -153   -150                      
MP4   186     148       144                  
B2PLYP                         -138          
Configuration interaction CID   185 185 189 150     151                    
CISD   186 186 189 150     151                    
Quadratic configuration interaction QCISD   180 180 184 143 141 140 144 140 131   135 130     129   130
QCISD(T)         140 137 136 140       132 125     124   125
Coupled Cluster CCD   180 180 183 142 140 140 144 139 130   135 129     128   129
CCSD         143 141 140 144                    
CCSD(T)           137 136 140       132 125 122   124 122 125
CCSD(T)=FULL         0                 123     123  

Methods with effective core potentials (select basis sets)
CEP-31G CEP-31G* CEP-121G CEP-121G* LANL2DZ SDD
hartree fock HF 247 214 247 213 246 246
density functional B3LYP 173 142 172 141 170 169
Moller Plesset perturbation MP2 204 163 201 160 203 203
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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