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Calculated Proton Affinity

15 11 04 06 09
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 G1  
G2MP2  
G2  
G3  
G3B3 497
G4  
CBS-Q  

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 554 471 471 478 490             514 518            
density functional 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     542 549 543 543 542 542 542
B3LYPultrafine         542                            
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     514                                
PBEPBE 627 544 544 551 555 564 552 547 557 566     555 561 556        
PBE1PBE                                      
HSEh1PBE                                      
TPSSh         542   543     555         545        
wB97X-D     533   545   546   550     549   546 552     551  
B97D3   549     562   561   566   564       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) 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 587 490 490 495 505     505   526   525 524   525        
MP2=FULL 502 490 490 495 509     507   527                  
MP3         512   530                        
MP3=FULL         513   524                        
MP4   495     513                            
B2PLYP                             530        
Configuration interaction CID   492 492 497 511     510                      
CISD   414 493 498 511     510                      
STO-3G 3-21G 3-21G* 6-31G 6-31G* 6-31G** 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) 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   494 -43 499 512     511                      
QCISD(T)         514                            
Coupled Cluster CCD   493 493 498 512     510   527                  
CCSD         513                            
CCSD(T)                                      
CCSD(T)=FULL         514                            
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         481   480   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.