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Calculated Proton Affinity

15 11 04 06 09
Name Species   Species Name
Hydrogen atom H H2+ Hydrogen cation

Bonding changes

Bond type H-H gained 1
Proton Affinities (kJ/mol)
Proton Affinities in kJ/mol
Methods with predefined basis sets
composite G1  
G2MP2  
G2 243
G3 248
G3B3 250
G3MP2 250
G4 247
CBS-Q 243

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 288 216 216 213 208 238 238 224 252 238 251 250 255 255 253 255 255 255
ROHF   216 216 213 213 238 213 224 252   251 250 255 255 253 255 255  
density functional LSDA 341 251 251 245 245 259 259 251 267 259 266 267 269   268 269   269
SVWN   251     245 259 259 251 267 259 266 267 269   268 269    
BLYP 335 261 261 257 257 271 271 260 276 271 275 276 278   276 277   278
B1B95 320 247 247 243 243 243 261 249 268 261 267 267 270   268 270    
B3LYP 324 250 250 246 246 263 263 252 270 263 269 269 272 272 270 272 272 272
B3LYPultrafine   250     246 263 263 252     269 269 272   270 272    
B3PW91 323 249 249 246 246 263 263 253 271 263 271 271 274   272 274   274
mPW1PW91 320 248 248 244 244 262 262 250 270 262 269 270 272   270 272   273
M06-2X 313 245 238 238 238 254 254 244 262 254 262 261 265   261 265    
PBEPBE 334 259 259 255 255 271 271 259 276 271 275 276 277   275 277   277
PBEPBEultrafine   259     255 271 271 259     275 276 277   275 277    
PBE1PBE 321 247 247 243 243 243 262 249 269 262 269 269 272   270 271    
HSEh1PBE 321 247 247 243 243 261 261 249 269 261 269 268 259   269 271    
TPSSh 321 250 250 247 247 265 265 254 273 265 273 273 276 276 274 275 276  
wB97X-D 323 249 249 246 246 264 264 252 272 264 271 272 275 275 273 275 275  
B97D3 339 269 269 265 265 281 281 270 288 281 287 288 290 291 288 289 290  
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 HF MP2 288 210 210 207 207 228 228 224 246 228 246 245 249 211   247 212 206
MP2=FULL 288 220 220 217 217 227 227 231 241 227 241 244   293   249 498 175
HF ROMP2   216 216 213 213 238 238 224 252 238 251 250 255   253      
HF MP3         213   238       251 250 255          
MP3=FULL   216 216 213 213 238 238 224 252 238 251 250 255   253 255    
HF MP4   216     213       252   251   255   253 255    
MP4=FULL   216     213       252     250 255   253 255    
B2PLYP 331 229 229 226 226 255 255 245 255 255 254 282 254     316    
B2PLYP=FULL   236 236 232 232 233 245 241 241 233 241 238 304     310    
B2PLYP=FULLultrafine   236 236 232 232 233 233 241 241 233 241 238 306     251    
Configuration interaction HF CID   216 216 213 213     224                    
HF CISD   216 216 213 213     224                    
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 HF QCISD   216 216 213 213 238 238 224 252 238 251 250 255   253 255    
HF QCISD(T)         213     224     251 250 255   253 255    
QCISD(T)=FULL         213   238         250 255 255 253 255 255  
Coupled Cluster HF CCD   216 216 213 213 238 238 224 252 238 251 250 255   253 255    
HF CCSD         213         238 251 250 255 255 253 255 255  
CCSD=FULL         213         238 251 250 255 255 253 255 255  
HF CCSD(T)         213 238 238 224 252 238 251 250 255 255 253 255 255  
CCSD(T)=FULL         213           251 250 255 255 253 255 255  
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 220 220 224 224 220 220
density functional B3LYP 254 254 252 252 254 254
wB97X-D 254 254 252 252 254 254
Moller Plesset perturbation MP2 216 216 224 224 216 216
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.