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Calculated Proton Affinity

15 11 04 06 09
Name Species   Species Name
Neon atom Ne NeH+ neon hydrogen cation

Bonding changes

Bond type H-Ne gained 1
Proton Affinities (kJ/mol)
Proton Affinities in kJ/mol
Methods with predefined basis sets
composite G1  
G2MP2  
G2 183
G3 183
G3B3 181
G3MP2  
G4 189
CBS-Q 180

Proton Affinities in kJ/mol
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 477 199 199 139 182 197 175 148 180 207 183 180 194 195 171 193 195 194
density functional LSDA 580 265 265 189 226 239 191 179 206 248   226 213   191     213
SVWN                     196              
BLYP 590 278 278 201 236 248 194 190 216 257   234 219          
B1B95 533 249 249 182 220 234 193 180 209 243   218 217 215 193 210 213  
B3LYP 558 256 256 184 221 234 189 177 205 243 195 219 212 208 187 203 204 212
B3LYPultrafine         221                     203    
B3PW91 547 251 251 182 220 234 195 179 208 243   219 216         216
mPW1PW91 540 247 247 179 217 232 193 177 206 241   216 215         217
M06-2X     215                              
PBEPBE 581 273 272 198 234 247 198 190 218 256   232 223 217     213 223
HSEh1PBE         217                          
TPSSh         226   199     249     220          
wB97X-D     244   217   195   207   205 195 218     213    
B97D3   264     234       221             219    
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
Moller Plesset perturbation MP2 509 233 233 163 203 221 187 166 208 228 201 211 212 207 183 204 204 212
MP2=FULL 509 233 233 163 203 221 188 166 208 228   211 214 208 184   205 214
MP3         201                          
MP3=FULL         201   188                      
MP4   233     205       211       216          
B2PLYP                         210          
Configuration interaction CID   229 229 159 200     164                    
CISD   231 231 162 202     165                    
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
Quadratic configuration interaction QCISD   233 233 163 204 222 189 167 209 228   213 213         213
QCISD(T)         204             214 215   186 206   215
Coupled Cluster CCD   230 230 160 201 219 188 165 207 226   210 212   184 205   212
CCSD(T)         204             214 215 209 186 206 206 215
CCSD(T)=FULL         204                 210     207  
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

Proton Affinities in kJ/mol
Methods with effective core potentials (select basis sets)
CEP-31G CEP-31G* CEP-121G CEP-121G* LANL2DZ SDD
hartree fock HF 124   125   126 126
density functional B3LYP 157   155   163 163
Moller Plesset perturbation MP2 138   139   143 143
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.