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
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
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 616 579 579   573 586 585 580 593 595 594 591 597 597 593 598 597
density functional LSDA 620 554 554 562 574 587 579 562 578 592 577 584 582   581 582  
SVWN   554     574 587 579 562 578 592   584 582   581 582  
BLYP 650 604 604 607 606 616 605 592 604 619 603 606 607        
B1B95 615 571 571 574 582 561 590 579 593 602 592 594 597   592 597  
B3LYP 629 586 586 589 590 601 594 582 595 607 594 596 598 598 593 598 598
B3LYPultrafine         590                     598  
B3PW91 620 575 575 581 587 600 595 583 597 606 597 598 601        
mPW1PW91 615 573 570 577 585 599 594 583 595 603 594 598 601   595 599  
M06-2X 604 554 569 561 569 582 577 567 580 588 579 582 583   581 584  
PBEPBE 632 581 581 588 593 606 597 585 599 612 598 601 602   598 602  
PBE1PBE 614 566 566 572 579 557 588 577 592 600 591 593 596   592 596  
HSEh1PBE 615 567 567 573 580 594   577 592 601 591 593 595   592 596  
TPSSh         599   605     616     611        
wB97X-D     573   585       596       601     601  
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 643 572 572 570 561 583   562 580 583 583 581 580 579 578 579 578
MP2=FULL 642 572 572 570 560 582 578 560 580 580 582 581 581 578 578 580 578
MP3         568                        
MP3=FULL         567   585                    
MP4   580     570       590       589        
Configuration interaction CID   574 574 573 566     569                  
CISD     577 575 568     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   578 578 577 569 590 586 571 589 591 592 590 590   587 589  
QCISD(T)         571           594 592 590   588 589  
Coupled Cluster CCD   574 574 572 567 588 585 569 588 589 591 588 588   585 587  
CCSD         569             590 589        
CCSD(T)         571           593 592 590   588 589  
CCSD(T)=FULL         570           593 592 591   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 589 589 584 585 580 579
density functional B3LYP 605 608 594 597 592 593
Moller Plesset perturbation MP2 582 573 579 569 574 574
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.