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
Ethyl radical C2H5 C2H6+ ethane 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 G2 631
G3 630
G4 595
CBS-Q 630

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 637 558 558 559 568 578 573 570 579 584 578 581 583 583 582 583 583
ROHF   568 568 569 580 590 552 583 592     594 596        
density functional LSDA 771 666 666 666 670 676 663 657 664 678   670 664   662    
BLYP 754 666 666 667 670 677 661 657 663 678   669 662        
B1B95 730 642 642 643 649 631 647 623 650 661   655 651   649    
B3LYP 728 642 642 643 647 655 643 638 645 658 643 650 627   643 644 645
B3LYPultrafine         647                     644  
B3PW91 727 642 642 643 648 656 646 641 649 659   653 651        
mPW1PW91 720 638 635 636 644 652 643 638 644 653   650 648   644    
M06-2X     619   624                        
PBEPBE 756 664     668 676 663 658 666 678   670 665        
PBE1PBE         640                        
TPSSh         650   648     654     652        
wB97X-D     637   639       635       638     637  
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 671 582 582 578 606 600   600 594 603 594 597 595   591 593  
MP2=FULL 671 582     592 601 592 587 595     598          
MP3         590   597                    
MP3=FULL         590   589                    
MP4         596                        
B2PLYP             626           630        
Configuration interaction CID         586     581                  
CISD         590                        
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   598     612 619 610 609       616          
QCISD(T)         614                        
Coupled Cluster CCD         588     583                  
CCSD         610                        
CCSD(T)         611               617        
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 558 569 558 569 554 555
density functional B3LYP 637 643 630 635 640 640
Moller Plesset perturbation MP2 568 584 568 584 568 568
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.