National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 17bSeptember 2015
NIST Standard Reference Database 101
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III.D.11.

Calculated Proton Affinity

Name Species   Species Name
Methyl radical CH3 CH4+ Methane cation

Bonding changes

Bond type H-C changed by +1
Proton Affinities (kJ/mol)
Proton Affinities in kJ/mol
Methods with predefined basis sets
composite G3 500
G3B3 510
G4 512
CBS-Q 498

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
hartree fock HF 554 471 471 478 490 511 507 496 516 518 514 517 519 519 517 519 519
density functional LSDA 635 541 541 547 550 558 546 540 549 561   556 549   547 547  
SVWN   518     531   532       533            
BLYP 624 545 545 551 555 564 549 544 552 565   559 551        
B1B95 610 530 530 537 542 552 542 524 547 555   552 547   546 543  
B3LYP 610 530 530 537 531 551 540 534 543 554 535 549 543 543 542 542 542
B3LYPultrafine         542                     538  
B3PW91 610 532 532 539 544 554 545 539 549 557   554 550        
mPW1PW91 606 529 527 535 541 552 543 537 547 553   552 549        
M06-2X     526   518                        
PBEPBE 627 544 544 551 555 564 552 547 557 566   561 556        
PBE1PBE         528                        
HSEh1PBE   421     433               446        
TPSSh         542   543     555     545        
wB97X-D     533   545       550       552     551  
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
Moller Plesset perturbation MP2 587 490 490 495 505 528 520 505 526 528 525 528 525 524 523 523 523
MP2=FULL 582 490 490 495 505 528 520 505 526 529   528 526 524     523
MP3         512   530                    
MP3=FULL         513   524                    
MP4   495     513       530                
B2PLYP         520               530        
Configuration interaction CID   492 492 497 511     508                  
CISD     493 498 511     508                  
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
Quadratic configuration interaction QCISD   494 -43 499 512 529 523 509 529 530   531 527        
QCISD(T)         514             532 528   526 526  
Coupled Cluster CCD   493 493 498 512 530 523 509 529 530   531 527   525    
CCSD         513                        
CCSD(T)                       532 528   526 526  
CCSD(T)=FULL         514             532 529   526 527  
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

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 479 498 480 496 474 474
density functional B3LYP 534 540 515 534 531 532
Moller Plesset perturbation MP2 495 509 493 506 488 488
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.