National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 18October 2016
NIST Standard Reference Database 101
IIntroduction
IIExperimental data
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XIXIndex of properties
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III.D.11.

Calculated Proton Affinity

Name Species   Species Name
Ethane C2H6 C2H7+ Ethane, protonated

Bonding changes

Bond type H-C changed by +2
Bond type C-C lost 1
Proton Affinities (kJ/mol)
Proton Affinities in kJ/mol
Methods with predefined basis sets
composite G2 565
G3 563
G3B3 572
G4 565
CBS-Q 560

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 625 588 588   583 596 595 589 603 605 604 602 607 607 603 607 607
density functional LSDA 629 564 564 571 583 597 588 571 587 601 577 593 590   589 582  
SVWN   564     583 587 588 562 578 592   584 582   581 582  
BLYP 658 612 612 616 606 624 613 601 612 628 603 614 614        
B1B95 620 579 579 584 591 591 598 588 602 611 592 602 605   601 597  
B3LYP 638 594 594 597 599 610 602 590 603 615 602 605 606 606 602 606 606
B3LYPultrafine         599                     598  
B3PW91 629 583 583 590 596 608 603 592 606 615 597 607 609        
mPW1PW91 624 579 579 585 592 606 600 589 603 612 594 604 607   604 599  
M06-2X 604 554 569 561 578 582 577 567 580 588 579 582 583   581 584  
PBEPBE 640 590 590 596 602 615 606 594 607 620 598 610 610   606 610  
PBE1PBE 614 566 566 572 588 557 588 577 592 600 591 593 596   592 596  
HSEh1PBE 615 575 567 573 589 594   577 592 601 591 593 604   592 596  
TPSSh         599   605     616     611        
wB97X-D     573   585   593   596   596 593 601     601  
B97D3   609     614       619             621  
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 651 581 581 580 561 593   562 590 592 592 591 589 587 587 588 578
MP2=FULL 642 581 572 570 570 592 588 570 590 580 582 591 590 587 578 580 578
MP3         577                        
MP3=FULL         567   585                    
MP4   580     580       590       598        
Configuration interaction CID   574 574 573 576     578                  
CISD   586 577 575 577     570                  
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   587 578 577 579 600 596 580 599 591 592 600 590   587 589  
QCISD(T)         580           594 592 590   588 589  
Coupled Cluster CCD   574 574 572 576 588 594 578 588 589 591 597 597   594 596  
CCSD         578             590 589        
CCSD(T)         580           593 601 599   588 589  
CCSD(T)=FULL         579           593 601 600   588 589  
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 597 598 592 594 588 588
density functional B3LYP 613 616 602 605 600 601
Moller Plesset perturbation MP2 591 582 588 578 583 583
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.