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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 | |
---|---|---|---|---|
Arsenic atomic | As | → | AsH+ | Arsenic monohydride cation |
Bonding changes |
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Bond type H-As gained 1 |
semi-empirical | PM3 | |
---|---|---|
composite | G2 | 648 |
G3 | 642 | |
G3B3 | 643 | |
G4 | 642 | |
CBS-Q | 634 |
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-pVTZ | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | 792 | 549 | 580 | 536 | 579 | 591 | 587 | 580 | 589 | 595 | 588 | 585 | 592 | 594 | 586 | 593 | 594 | 593 | |
ROHF | 550 | 583 | 536 | 582 | 594 | 578 | 583 | 591 | 591 | 587 | 595 | 597 | 588 | 596 | 597 | |||||
density functional | BLYP | 913 | 672 | 673 | 658 | 671 | 679 | 672 | 666 | 672 | 682 | 673 | 670 | 674 | ||||||
B1B95 | 859 | 648 | 626 | 648 | 648 | 652 | 647 | 653 | 660 | 653 | 650 | 655 | 648 | |||||||
B3LYP | 890 | 655 | 661 | 641 | 659 | 669 | 662 | 656 | 662 | 672 | 663 | 660 | 664 | 666 | 657 | 665 | 666 | |||
B3LYPultrafine | 659 | 660 | 665 | 657 | 665 | |||||||||||||||
B3PW91 | 868 | 632 | 642 | 620 | 641 | 651 | 646 | 641 | 647 | 654 | 646 | 643 | 649 | |||||||
mPW1PW91 | 861 | 625 | 637 | 613 | 636 | 645 | 640 | 635 | 641 | 649 | 641 | 638 | 643 | 637 | 643 | |||||
M06-2X | 849 | 639 | 659 | 596 | 628 | 638 | 633 | 632 | 638 | 640 | 644 | 630 | 641 | 629 | 641 | |||||
PBEPBE | 882 | 640 | 645 | 627 | 643 | 651 | 645 | 641 | 646 | 655 | 647 | 644 | 648 | 641 | 648 | |||||
PBEPBEultrafine | 643 | 644 | 648 | 641 | 648 | |||||||||||||||
PBE1PBE | 858 | 633 | 609 | 631 | 631 | 636 | 631 | 637 | 644 | 637 | 634 | 639 | 633 | 639 | ||||||
HSEh1PBE | 859 | 626 | 638 | 614 | 636 | 646 | 635 | 641 | 649 | 642 | 639 | 644 | 637 | 644 | ||||||
TPSSh | 645 | 649 | 657 | 653 | ||||||||||||||||
wB97X-D | 667 | 666 | 671 | 675 | 675 | -4937 | 679 | 679 | ||||||||||||
B97D3 | 655 | 659 | 663 | 668 | 670 | 668 | 665 | 665 | ||||||||||||
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-pVTZ | ||
Moller Plesset perturbation | MP2 | 847 | 602 | 587 | 587 | 586 | 611 | 607 | 587 | 612 | 614 | 610 | 610 | 618 | 621 | 609 | 619 | 625 | ||
MP2=FULL | 848 | 603 | 587 | 590 | 586 | 613 | 609 | 583 | 610 | 616 | 612 | 612 | 624 | 629 | 611 | 629 | 637 | |||
MP3 | 593 | 614 | ||||||||||||||||||
MP4 | 627 | 600 | 627 | 627 | 627 | 634 | 625 | 635 | ||||||||||||
MP4=FULL | 627 | 601 | 627 | 629 | 640 | 627 | 644 | |||||||||||||
Configuration interaction | CID | 628 | 600 | 613 | 599 | 600 | ||||||||||||||
CISD | 629 | 603 | 614 | 602 | 603 | |||||||||||||||
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-pVTZ | ||
Quadratic configuration interaction | QCISD | 632 | 607 | 616 | 605 | 629 | 625 | 606 | 632 | 634 | 631 | 631 | 640 | 630 | 642 | |||||
QCISD(T) | 607 | 633 | 633 | 639 | 631 | 641 | ||||||||||||||
Coupled Cluster | CCD | 630 | 603 | 615 | 602 | 626 | 622 | 603 | 629 | 631 | 628 | 628 | 637 | 627 | 638 | |||||
CCSD | 605 | 631 | 631 | 640 | 643 | 630 | 641 | 647 | ||||||||||||
CCSD=FULL | 606 | 634 | 633 | 646 | 650 | 632 | 651 | 658 | ||||||||||||
CCSD(T) | 607 | 633 | 633 | 639 | 642 | 631 | 641 | 646 | ||||||||||||
CCSD(T)=FULL | 607 | 636 | 645 | 649 | 634 | 650 | 657 | |||||||||||||
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-pVTZ |
CEP-31G | CEP-31G* | CEP-121G | CEP-121G* | LANL2DZ | SDD | cc-pVTZ-PP | aug-cc-pVTZ-PP | Def2TZVPP | ||
---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | 516 | 523 | 518 | 525 | 593 | ||||
density functional | B3LYP | 615 | 620 | 620 | 623 | 666 | ||||
PBEPBE | 650 | |||||||||
Moller Plesset perturbation | MP2 | 570 | 577 | 575 | 579 | 615 |