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Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology |
You are here: Home > Ions > Proton Affinity > Calculated Proton affinity OR Calculated > Energy > Ion > Calculated Proton affinity |
Name | Species | Species | Name | |
---|---|---|---|---|
Formyl radical | HCO | → | H2CO+ | formaldehyde cation |
Bonding changes |
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Bond type H-C changed by +1 |
semi-empirical | PM3 | |
---|---|---|
composite | G2 | 589 |
G3 | 591 | |
G3B3 | 598 | |
G3MP2 | 591 | |
G4 | 600 | |
CBS-Q | 586 |
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 |
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 |