National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 22May 2022
NIST Standard Reference Database 101
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III.D.11.

Calculated Proton Affinity

Name Species   Species Name
Formyl radical HCO → H2CO+ formaldehyde 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 589
G3 591
G3B3 598
G3MP2 591
G4 600
CBS-Q 586
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 cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pV(T+d)Z daug-cc-pVDZ daug-cc-pVTZ
hartree fock HF 902 692 692 691 684 690 680 680 685 690 679 682 687 684 682 678 681 681 684 679 681
ROHF   687 687 686 678 684 668 674 679   673 675 682 678 675 672 675 674   673 675
density functional LSDA   626 626     622 604   611 624     619 610   603          
BLYP 820 653 653 647 646 650 628 633 638 651 628 629 643 635   625 629   635 625 629
B1B95 820 653 653 652 648 657 638 641 645 654 632 633 649 644   636 640   644   633
B3LYP 826 650 650 646 644 648 630 633 638 650 630 631 643 636 633 627 631 631 636 628 631
B3LYPultrafine   650     644 648 630 633   650 630 631 643 636   627 631     628 631
B3PW91 826 649 649 648 645 650 636 637 642 652 637 638 647 641   635 638   641 635 638
mPW1PW91 829 649 649 649 646 651 636 638 643 653 637 638 647 642   635 638   644 635 638
M06-2X 818 632 632 633 629 633 619 619 624 633 618 620 629 621   617 617     617 617
PBEPBE 820 649 649 645 643 648 629 633 638 650 630 631 643 635   627 630   635 628 630
PBEPBEultrafine   649     643 648 629 633   650 630 631 643 635   627 630     628 630
PBE1PBE 829 648 648 646 643 643 633 635 641 650 634 635 645 639   632 635     633 635
HSEh1PBE 830 647 647 646 643 648 633 635 640 650 634 635 645 638   632 634     632 634
TPSSh 829 654 654 654 653 657 643 645 650 659 644 644 655 648 646 642 644 644   643 644
wB97X-D 830 650 650 649 646 650 636 638 643 653 639 640 629 645 642 637 641 641   637 641
B97D3 824 658 658 658 656 660 644 647 652 663 645 645 656 650 648 643 646 646   643 646
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 cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pV(T+d)Z daug-cc-pVDZ daug-cc-pVTZ
Moller Plesset perturbation MP2   619 619 608 588 604 587 584 597 595 577 593 601 587 579 578 578 576 587 579 578
MP2=FULL   619 619 608 589 605 588 584 598 596 578 593 602 591 581 579 582 578   579 581
ROMP2 827 600 600 586 582 598 582 579 592 591 573 587 595 583   573       573 574
MP3         630   647                            
MP3=FULL         630   633                            
MP4         614                 610              
B2PLYP 831 638 638 631 629 637 620 621 629 636 617 622 633 624   615 618     616 618
B2PLYP=FULL 831 639 639 631 629 637 620 621 629 636 617 622 633 625   616 619     616 619
B2PLYP=FULLultrafine 831 639 639 631 629 637 620 621 629 636 617 622 633 625   616 619     616 619
Configuration interaction CID   657 657 649 636     632     630   648 638           630 632
CISD   662 662 654 642     638     634   653 643           636 636
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 cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pV(T+d)Z daug-cc-pVDZ daug-cc-pVTZ
Quadratic configuration interaction QCISD   657 657 646 642 657 642 638 651 649 634 648 654 643   635 636   643 635 636
QCISD(T)         638     633     626 642 650     629 627     629 627
QCISD(T)=FULL         638   638       627   651 639 629 629 631 626   629 630
Coupled Cluster CCD   652 652 642 628 645 630 625 639 635 621 636 642 630   622 623     622 623
CCSD         643 658 643 639 652 649 634 648 655 643 636 635 636     636 636
CCSD=FULL         643         650 635 649 656 647 637 636 639     636 639
CCSD(T)         638 654 638 633 646 643 626 642 651 635 628 629 627 625 635 629 627
CCSD(T)=FULL         639           627 642 651 639 629 630 631 627   630  
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 cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pV(T+d)Z daug-cc-pVDZ daug-cc-pVTZ
Proton Affinities in kJ/mol
Methods with effective core potentials (select basis sets)
CEP-31G CEP-31G* CEP-121G CEP-121G* LANL2DZ SDD cc-pVTZ-PP aug-cc-pVTZ-PP Def2TZVPP
hartree fock HF 693 686 692 682 690 690     682
ROHF                 675
density functional BLYP                 631
B1B95                 634
B3LYP 640 640 639 636 638 638     633
B3LYPultrafine                 633
B3PW91                 639
mPW1PW91                 639
M06-2X                 620
PBEPBE                 632
PBEPBEultrafine                 632
PBE1PBE                 636
HSEh1PBE                 635
TPSSh                 645
wB97X-D 651 649 650 646 646 647     642
B97D3                 647
Moller Plesset perturbation MP2 607 584 601 582 599 598     583
MP2=FULL                 584
ROMP2                 579
B2PLYP                 620
B2PLYP=FULL                 621
B2PLYP=FULLultrafine                 621
Configuration interaction CID                 635
CISD                 639
Quadratic configuration interaction QCISD                 639
QCISD(T)                 632
QCISD(T)=FULL                 633
Coupled Cluster CCD                 627
CCSD                 639
CCSD=FULL                 640
CCSD(T)                 632
CCSD(T)=FULL                 633
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.