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Calculated Proton Affinity

15 11 04 06 09
Name Species   Species Name
Argon atom Ar ArH+ Argon hydride cation

Bonding changes

Bond type H-Ar gained 1
Proton Affinities (kJ/mol)
Proton Affinities in kJ/mol
Methods with predefined basis sets
composite G1  
G2MP2  
G2 362
G3 363
G3B3 363
G3MP2  
G4 363
CBS-Q 355

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) 6-311+G(3df,2p) TZVP Def2TZVPP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ
hartree fock HF 404 250 307 258 316 339 340 322 348 355   347 363 346 360 363 347 361 363
density functional LSDA 434 290 332 295 339 357 352 336 357 371       363 369   360 369  
BLYP 450 309 350 314 355 373 365 350 370 385       376 381        
B1B95 421   339 299 344 365 362 346 368 379       369 378 380 365 378  
B3LYP 433 294 338 299 345 364 359 342 364 376   364 379 368 375 377 364 375 377
B3LYPultrafine         345                         375  
B3PW91 427 294 340 301 348 367 365 348 371 381       372 383        
mPW1PW91 424 292 337 298 347 367 365 348 369 379       372 383        
M06-2X     325   333                            
PBEPBE 443 306 348 311 355 373 368 352 374 386     388 378 385 386     386
PBE1PBE         343                            
HSEh1PBE   289     343   361               378        
TPSSh         350   366     382         383        
wB97X-D     338   347   365   371     371   365 383     383  
B97D3   314     364   378   382   393       394     393  
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 Def2TZVPP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ
Moller Plesset perturbation MP2 433 274 325 280 332 367 367 338 380 363   371 378 372 376 373 360 373 372
MP2=FULL 433 274 325 280 332 368 368 339 380 364       373 378 375     375
MP3         338                            
MP3=FULL         339   374                        
MP4   280     341       389           383        
B2PLYP         338                            
Configuration interaction CID   279 330 285 338     344                      
CISD   280 331 286 339     345                      
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 Def2TZVPP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ
Quadratic configuration interaction QCISD   281 333 287 340 375 375 347 388 370       381 382        
QCISD(T)         342                 383 384   370 380  
Coupled Cluster CCD   279 332 285 340 374 375 346 387 369       379 381   367 379  
CCSD(T)         342                 383 384 378 370 380 377
CCSD(T)=FULL         342                     381     380
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 Def2TZVPP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ

Proton Affinities in kJ/mol
Methods with effective core potentials (select basis sets)
daug-cc-pVDZ daug-cc-pVTZ daug-cc-pVQZ Sadlej_pVTZ CEP-31G CEP-31G* CEP-121G CEP-121G* LANL2DZ SDD
hartree fock HF         257   266   246 1710
density functional B3LYP         294   302   289 300
Moller Plesset perturbation MP2         281   288   275 281
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.