National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 18October 2016
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) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pV(T+d)Z
hartree fock HF 325 355 355 357 357 397 397 365 408 397 408 406 410   407 410   410
density functional LSDA 356 371 371 372 372 402 402 379 411 402   411 412   411     412
SVWN   371     372   402       411              
BLYP 341 377 377 378 378 408 408 379 411 408   411 413         413
B3LYP 337 372 372 374 374 406 406 376 411 406 412 410 413   410 413   413
B3LYPultrafine         374                     413    
B3PW91 341 379 379 381 381 413 413 386 421 413   420 423         423
mPW1PW91 339 378 378 380 380 413 413 384 420 413   419 422         422
M06-2X     375   375                          
PBEPBE 347 382 382 383 383 414 414 386 420 414   418 421         421
PBE1PBE         378                          
HSEh1PBE   319     322   356           367          
TPSSh         388   417     417     427          
wB97X-D     380   381   413   421   421 413 423     423    
B97D3   391     392       430             431    
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 342 368 368 370 370 408 408 377 415 408 416 414 416   413     416
MP2=FULL 342 368 368 370 370 408 408 377 415 408   414 416          
MP3         371                          
MP3=FULL         371   410                      
MP4   369     371       416       363          
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) 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   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) 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 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.