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
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 513
G3B3 497
G4 512
CBS-Q 511

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 554 471 471 478 310 507 502 496 509 512 514 511 511 511 510 511 511
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    
B3LYP 610 530 530 537   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   546   550   549 546 552     551  
B97D3   549     562       566             564  
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 587 490 490 495 509 526 519 507 526 526 525 528 525 524 522 523 523
MP2=FULL 582 490 490 495 509 526 519 507 526 527   529 526 525     525
MP3         512   530                    
MP3=FULL         513   524                    
MP4   495     513       530                
B2PLYP         520               530        
Configuration interaction CID   492 492 497 511     510                  
CISD     493 498 511     510                  
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 -43 499 512 529 522 511 529 531   532 528        
QCISD(T)         514             533 530   527 528  
Coupled Cluster CCD   493 493 498 512 527 520 510 528 527   530 527   524    
CCSD         513                        
CCSD(T)                       533 530   527 528  
CCSD(T)=FULL         514             534 530   527 529  
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 481 497 480 496 474 474
density functional B3LYP 534 540   534 531 532
Moller Plesset perturbation MP2 495 509 493 507 488 488
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.