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
Cyano radical CN → HNC+ hydrogen isocyanide cation

Bonding changes

Bond type NH gained 1
Proton Affinities (kJ/mol)
Proton Affinities in kJ/mol
Methods with predefined basis sets
composite G2 587
G3 588
G3B3 584
G4 588
CBS-Q 587
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 daug-cc-pVDZ daug-cc-pVTZ
hartree fock HF 757 670 670 664 651 662 656 649 660 668 662 661 654 663 663 651 662 663 652 662
ROHF   674 674 669 655 666 648 651 663   665 664 657 666 666 654 665 666 655 665
density functional BLYP 655 610 610 609 597 607 593 592 602 613 600 599 597 602   589 600   590 601
B1B95 675 630 630 628 615 615 616 612 622   623 623 616 625     623     624
B3LYP 676 628 628 627 613 623 611 609 619 629 618 618 614 620 620 608 619 620 608 619
B3LYPultrafine   628     613 623 611 609   629 618 618 614 620   608 619   608 619
B3PW91 680 634 634 634 621 631 623 618 629 637 630 629 623 631   619 630   620 630
mPW1PW91 686 639 639 638 624 635 626 622 633 640 633 632 626 634   622 633   623 633
M06-2X 701 637 637 637 621 630 621 615 625 635 624 627 620 626   616 625   617 625
PBEPBE 659 612 612 612 601 611 599 597 608 616 606 606 602 608   596 606   597 606
PBEPBEultrafine   612     601 611 599 597   616 606 606 602 608   596 606   597 606
PBE1PBE 686 635 635 634 620 620 622 618 629 636 628 628 622 630   618 628   619 629
HSEh1PBE 685 635 635 634 620 631 622 617 628 636 628 628 622 629   618 628   619 628
TPSSh 668 624 624 625 614 624 615 611 622 628 622 621 615 623 623 612 621 622 613 621
wB97X-D 689 641 641 640 625 635 626 622 632 642 634 633 626 636 636 623 635 636 624 635
B97D3 656 611 611 615 604 615 605 601 612 620 612 611 605 614 614 601 612 613 602 613
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 daug-cc-pVDZ daug-cc-pVTZ
Moller Plesset perturbation MP2 766 679 679 670 639 658 647 633 654 656 644 653 649 649 647 637 645 645 638 645
MP2=FULL 766 679 679 670 639 660 648 633 655 659 646 654 650 655 649 638 652 648 639 653
ROMP2 689 625 625 613 602 622 612 600 620 621 614 621 613 618   603     604 614
MP3         643   654       651 661 654 655         644 652
MP3=FULL   685 685 677 644 665 655 639 661 664 653 661 655 662   645 659   645 660
MP4   677     632       649   638 649 643 643   631 639   632 639
MP4=FULL   677     633       650   640   644 650   632 646   633 647
B2PLYP 682 625 625 622 605 618 607 601 615 621 612 615 608 614   601 612   602 612
B2PLYP=FULL 682 625 625 622 605 618 607 601 615 622 612 615 608 616   601 614   602 615
B2PLYP=FULLultrafine 682 625 625 622 605 618 607 601 615 622 612 615 608 616   601 614   602 615
Configuration interaction CID   685 685 677 645     641     654   656 659         647 656
CISD   671 671 663 636     633     647   646 651         639 649
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 daug-cc-pVDZ daug-cc-pVTZ
Quadratic configuration interaction QCISD   646 646 638 610 630 620 606 627 628 621 628 620 625   611 622   612 622
QCISD(T)         604     600     613 623 616 616   605 613   605 613
QCISD(T)=FULL         605   616       615   616 624 619 606 622 618 606 623
QCISD(TQ)         603   614           614 616   604 613   604 613
QCISD(TQ)=FULL         604   616       615   615 623 619 605 622     623
Coupled Cluster CCD   686 686 677 643 663 653 638 659 661 651 660 654 655   643 652   644  
CCSD         616 636 627 613 634 634 627 635 627 631 630 618 628   618 628
CCSD=FULL         618         638 630 636 628 638 634 619 636   620  
CCSD(T)         609 629 619 605 627 625 617 628 620 621 621 609 618 619 610 618
CCSD(T)=FULL         610           620 629 620 629 624 609 627 623 609 628
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 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 663 650 663 650 667 668     662
ROHF                 666
density functional BLYP                 602
B1B95                 625
B3LYP 620 606 620 607 625 625     620
B3LYPultrafine                 620
B3PW91                 631
mPW1PW91                 634
M06-2X                 628
PBEPBE                 608
PBEPBEultrafine                 608
PBE1PBE                 630
HSEh1PBE                 629
TPSSh                 622
wB97X-D 634 618 633 618 642 642     636
B97D3                 613
Moller Plesset perturbation MP2 669 632 664 629 672 671     648
MP2=FULL                 650
ROMP2                 618
MP3                 655
MP3=FULL                 657
MP4=FULL                 644
B2PLYP                 614
B2PLYP=FULL                 615
B2PLYP=FULLultrafine                 615
Configuration interaction CID                 658
CISD                 651
Quadratic configuration interaction QCISD                 624
QCISD(T)                 617
QCISD(T)=FULL                 619
QCISD(TQ)                 615
QCISD(TQ)=FULL                 618
Coupled Cluster CCD                 655
CCSD                 631
CCSD=FULL                 633
CCSD(T)                 621
CCSD(T)=FULL                 624
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.