National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 19April 2018
NIST Standard Reference Database 101
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III.D.11.

Calculated Proton Affinity

Name Species   Species Name
Hydrogen diatomic H2 H3+ hydrogen trimer cation

Bonding changes

Bond type H-H changed by +2
Proton Affinities (kJ/mol)
Proton Affinities in kJ/mol
Methods with predefined basis sets
composite G2 385
G3 385
G3B3 389
G4 390
CBS-Q 383

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 cc-pV(T+d)Z
hartree fock HF   355 355 357 357 397 397 365 408 397   408 410 406 410   407 410   410
density functional LSDA 356 371 371 372 372 402 402 379 411 402       411 412   411     412
BLYP 341 377 377 378 378 408 408 379 411 408       411 413         413
B3LYP   372 372 374 374 406 406 376 411 406   412 413 410 413   410 413   413
B3LYPultrafine         374                         413    
B3PW91   379 379 381 381 413 413 386 421 413       420 423         423
mPW1PW91   378 378 380 380 413 413 384 420 413       419 422         422
M06-2X     371   375                              
PBEPBE 347 382 382 383 383 414 414 386 420 414     421 418 421         421
PBE1PBE         378                              
TPSSh         388   417     417         427          
wB97X-D     380   381   413   421     421   413 423     423    
B97D3   391     392   423   430   430       431     431    
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 cc-pV(T+d)Z
Moller Plesset perturbation MP2   368 368 370 370 408 408 377 415 408   416 416 414 416   413     416
MP2=FULL   368 368 370 370 408 408 377 415 408       414 416          
MP3         371                              
MP3=FULL         371   410                          
MP4   369     371       416                      
B2PLYP         370                   413          
Configuration interaction CID   368 368 370 370     377                        
CISD     368 370 370     377                        
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 cc-pV(T+d)Z
Quadratic configuration interaction QCISD   368 368 370 370 410 410 377 416 410                    
QCISD(T)         370                 415 417   414 417    
Coupled Cluster CCD   368 368 370 370 410 410 377 416 410                    
CCSD         370                              
CCSD(T)         370                     417 414 417 417  
CCSD(T)=FULL         302                              
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 cc-pV(T+d)Z

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         362 362 365 365 362 362
density functional B3LYP         380 380 376 376 380 380
Moller Plesset perturbation MP2         376 376 377 377 376 376
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.