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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 | |
---|---|---|---|---|
Acetylene | C2H2 | → | C2H3+ | vinyl cation |
Bonding changes |
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Bond type H-C changed by +2 Bond type C#C lost 1 Bond type C=C gained 1 |
composite | G4 | 621 |
---|
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 | 792 | 660 | 660 | 680 | 683 | 690 | 677 | 671 | 675 | 688 | 673 | 671 | 681 | 675 | 675 | 677 | 675 | 675 | 678 | 675 |
density functional | LSDA | 611 | 627 | 611 | |||||||||||||||||
BLYP | 751 | 645 | 645 | 660 | 664 | 668 | 648 | 641 | 644 | 663 | 640 | 640 | 652 | 643 | 643 | 641 | 643 | 641 | |||
B1B95 | 734 | 632 | 632 | 649 | 655 | 675 | 651 | 642 | 652 | 668 | 653 | 648 | 657 | 654 | 644 | 652 | 654 | 644 | 653 | 654 | |
B3LYP | 749 | 641 | 641 | 657 | 662 | 667 | 649 | 641 | 645 | 665 | 644 | 641 | 652 | 646 | 646 | 645 | 645 | 645 | 645 | 645 | |
B3LYPultrafine | 641 | 662 | 667 | 649 | 641 | 665 | 644 | 641 | 652 | 646 | 645 | 645 | 645 | 645 | |||||||
B3PW91 | 744 | 638 | 638 | 656 | 660 | 667 | 654 | 644 | 653 | 670 | 655 | 651 | 659 | 656 | 655 | 656 | 656 | 656 | |||
mPW1PW91 | 744 | 637 | 637 | 655 | 659 | 667 | 653 | 643 | 654 | 670 | 655 | 651 | 660 | 657 | 656 | 656 | 656 | 656 | |||
M06-2X | 726 | 615 | 615 | 632 | 643 | 653 | 639 | 629 | 638 | 655 | 639 | 636 | 644 | 640 | 640 | 640 | 640 | 640 | |||
PBEPBE | 741 | 636 | 636 | 652 | 655 | 664 | 647 | 637 | 648 | 666 | 647 | 643 | 654 | 649 | 639 | 647 | 647 | 639 | 647 | 647 | |
PBEPBEultrafine | 636 | 655 | 664 | 647 | 637 | 666 | 647 | 643 | 654 | 649 | 647 | 647 | 647 | 647 | |||||||
PBE1PBE | 743 | 634 | 634 | 651 | 655 | 655 | 651 | 642 | 652 | 668 | 653 | 649 | 657 | 654 | 653 | 654 | 654 | 654 | |||
HSEh1PBE | 744 | 635 | 635 | 652 | 656 | 665 | 651 | 641 | 651 | 668 | 652 | 648 | 657 | 653 | 653 | 653 | 653 | 653 | |||
TPSSh | 748 | 645 | 645 | 662 | 667 | 671 | 658 | 651 | 657 | 673 | 657 | 653 | 663 | 658 | 658 | 658 | 657 | 657 | 659 | 657 | |
wB97X-D | 751 | 640 | 640 | 659 | 664 | 668 | 655 | 646 | 655 | 672 | 657 | 653 | 661 | 659 | 659 | 657 | 659 | 659 | 658 | 659 | |
B97D3 | 756 | 655 | 655 | 672 | 675 | 680 | 664 | 658 | 661 | 678 | 660 | 657 | 667 | 662 | 661 | 660 | 661 | 661 | 661 | 661 | |
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 | 701 | 589 | 589 | 600 | 625 | 648 | 635 | 612 | 634 | 641 | 627 | 634 | 636 | 631 | 629 | 627 | 629 | 627 | 627 | 629 |
MP2=FULL | 701 | 589 | 589 | 600 | 625 | 648 | 635 | 612 | 634 | 641 | 627 | 634 | 636 | 633 | 629 | 628 | 632 | 628 | 628 | 632 | |
MP3 | 643 | 649 | 645 | 653 | 654 | 649 | |||||||||||||||
MP3=FULL | 642 | 653 | |||||||||||||||||||
MP4 | 613 | 636 | 645 | 637 | 579 | 648 | 640 | 639 | 638 | ||||||||||||
MP4=FULL | 613 | 636 | 645 | 636 | 648 | 642 | 640 | 641 | |||||||||||||
B2PLYP | 735 | 624 | 624 | 638 | 643 | 656 | 640 | 625 | 639 | 655 | 637 | 637 | 645 | 639 | 637 | 638 | 637 | 638 | |||
B2PLYP=FULL | 735 | 624 | 624 | 638 | 643 | 656 | 640 | 625 | 639 | 655 | 637 | 637 | 645 | 640 | 637 | 639 | 638 | 639 | |||
B2PLYP=FULLultrafine | 643 | 628 | |||||||||||||||||||
Configuration interaction | CID | 622 | 622 | 638 | 645 | 635 | 650 | 657 | 653 | ||||||||||||
CISD | 556 | 627 | 643 | 648 | 634 | 650 | 656 | 653 | |||||||||||||
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 | 621 | 621 | 636 | 643 | 661 | 646 | 629 | 649 | 656 | 644 | 649 | 651 | 647 | 645 | 646 | |||||
QCISD(T) | 637 | 626 | 640 | 645 | 649 | 643 | 641 | 641 | |||||||||||||
Coupled Cluster | CCD | 613 | 613 | 627 | 640 | 663 | 651 | 630 | 651 | 657 | 645 | 651 | 652 | 648 | 645 | 647 | |||||
CCSD | 642 | 661 | 649 | 628 | 650 | 656 | 644 | 649 | 651 | 647 | 646 | 645 | 646 | ||||||||
CCSD=FULL | 641 | 656 | 644 | 649 | 652 | 649 | 646 | 645 | 649 | ||||||||||||
CCSD(T) | 636 | 659 | 646 | 626 | 647 | 652 | 640 | 645 | 649 | 643 | 641 | 641 | 641 | ||||||||
CCSD(T)=FULL | 636 | 639 | 645 | 649 | 645 | 641 | 642 | 644 | 641 | ||||||||||||
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 |
CEP-31G | CEP-31G* | CEP-121G | CEP-121G* | LANL2DZ | SDD | cc-pVTZ-PP | aug-cc-pVTZ-PP | Def2TZVPP | ||
---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | 693 | 699 | 671 | 675 | 669 | 668 | 674 | ||
density functional | BLYP | 642 | ||||||||
B1B95 | 653 | |||||||||
B3LYP | 668 | 675 | 652 | 656 | 645 | 646 | 645 | |||
B3LYPultrafine | 645 | |||||||||
B3PW91 | 656 | |||||||||
mPW1PW91 | 656 | |||||||||
M06-2X | 641 | |||||||||
PBEPBE | 648 | |||||||||
PBEPBEultrafine | 648 | |||||||||
PBE1PBE | 654 | |||||||||
HSEh1PBE | 653 | |||||||||
TPSSh | 658 | |||||||||
wB97X-D | 673 | 680 | 656 | 659 | 651 | 651 | 658 | |||
B97D3 | 661 | |||||||||
Moller Plesset perturbation | MP2 | 607 | 634 | 590 | 621 | 585 | 584 | 630 | ||
MP2=FULL | 630 | |||||||||
B2PLYP | 639 | |||||||||
B2PLYP=FULL | 639 |