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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 | |
---|---|---|---|---|
Sulfur monoxide | SO | → | HSO+ | Sulfur Monoxide, S-protonated |
Bonding changes |
---|
Bond type H-S gained 1 |
semi-empirical | AM1 | |
---|---|---|
PM3 | ||
PM6 | ||
composite | G2 | 664 |
G3 | 663 | |
G3B3 | 665 | |
G4 | 666 | |
CBS-Q | 666 |
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 | 879 | 557 | 662 | 541 | 668 | 679 | 668 | 670 | 686 | 700 | 693 | 674 | 676 | 692 | 694 | 668 | 687 | 692 | 700 | 669 | 687 |
ROHF | 564 | |||||||||||||||||||||
density functional | LSDA | 569 | ||||||||||||||||||||
BLYP | 915 | 625 | 694 | 605 | 687 | 694 | 672 | 682 | 692 | 709 | 691 | 678 | 692 | 694 | 671 | 685 | 703 | 672 | 685 | |||
B1B95 | 878 | 679 | 679 | 582 | 680 | 680 | 672 | 679 | 689 | 703 | 685 | 678 | 685 | 693 | 672 | 686 | 700 | 673 | 687 | |||
B3LYP | 893 | 604 | 682 | 586 | 680 | 687 | 669 | 676 | 688 | 703 | 690 | 674 | 685 | 690 | 691 | 668 | 683 | 688 | 698 | 669 | 684 | |
B3LYPultrafine | 604 | 680 | 687 | 669 | 676 | 703 | 690 | 674 | 685 | 690 | 668 | 683 | 577 | 669 | 684 | |||||||
B3PW91 | 889 | 604 | 683 | 588 | 684 | 691 | 676 | 683 | 694 | 708 | 697 | 682 | 689 | 697 | 677 | 692 | 705 | 678 | 692 | |||
mPW1PW91 | 885 | 599 | 681 | 584 | 682 | 689 | 674 | 680 | 692 | 707 | 696 | 681 | 688 | 696 | 676 | 690 | 573 | 677 | 690 | |||
M06-2X | 873 | 578 | 663 | 561 | 663 | 671 | 657 | 662 | 673 | 688 | 677 | 661 | 670 | 675 | 658 | 670 | 571 | 659 | 670 | |||
PBEPBE | 910 | 620 | 691 | 602 | 687 | 694 | 675 | 684 | 694 | 709 | 694 | 682 | 693 | 697 | 676 | 689 | 583 | 677 | 689 | |||
PBEPBEultrafine | 620 | 687 | 694 | 675 | 684 | 709 | 694 | 682 | 693 | 697 | 676 | 689 | 583 | 677 | 689 | |||||||
PBE1PBE | 887 | 679 | 679 | 581 | 679 | 679 | 672 | 678 | 690 | 704 | 693 | 678 | 686 | 694 | 673 | 687 | 570 | 674 | 688 | |||
HSEh1PBE | 888 | 598 | 679 | 581 | 679 | 687 | 672 | 678 | 690 | 704 | 693 | 677 | 686 | 693 | 673 | 687 | 570 | 674 | 687 | |||
TPSSh | 899 | 610 | 688 | 594 | 688 | 695 | 680 | 687 | 698 | 712 | 701 | 686 | 695 | 702 | 703 | 683 | 696 | 700 | 583 | 684 | 696 | |
wB97X-D | 883 | 596 | 679 | 582 | 681 | 689 | 674 | 681 | 692 | 706 | 696 | 681 | 686 | 697 | 698 | 674 | 691 | 695 | 585 | 676 | 691 | |
B97D3 | 906 | 630 | 702 | 614 | 701 | 708 | 690 | 697 | 708 | 723 | 709 | 696 | 706 | 711 | 712 | 690 | 704 | 708 | 594 | 691 | 704 | |
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 | 898 | 584 | 677 | 557 | 668 | 694 | 677 | 673 | 707 | 694 | 684 | 685 | 690 | 690 | 686 | 666 | 679 | 682 | 698 | 667 | 679 |
MP2=FULL | 899 | 585 | 677 | 558 | 669 | 695 | 679 | 673 | 707 | 695 | 683 | 686 | 691 | 694 | 688 | 669 | 685 | 684 | 701 | 670 | 685 | |
ROMP2 | 571 | |||||||||||||||||||||
MP3 | 676 | 706 | 587 | 587 | 587 | 593 | ||||||||||||||||
MP3=FULL | 677 | 691 | 588 | 589 | 591 | 597 | ||||||||||||||||
MP4 | 616 | 680 | 719 | 605 | 607 | 603 | 584 | 594 | 701 | |||||||||||||
MP4=FULL | 538 | 583 | 625 | 609 | 607 | 587 | 600 | 613 | ||||||||||||||
B2PLYP | 901 | 599 | 680 | 580 | 676 | 689 | 671 | 675 | 694 | 699 | 687 | 678 | 686 | 690 | 667 | 681 | 583 | 668 | 681 | |||
B2PLYP=FULL | 901 | 599 | 680 | 580 | 676 | 690 | 672 | 675 | 694 | 700 | 687 | 678 | 687 | 691 | 668 | 683 | 584 | 668 | 683 | |||
B2PLYP=FULLultrafine | 901 | 599 | 680 | 580 | 676 | 690 | 672 | 675 | 694 | 700 | 687 | 678 | 687 | 691 | 668 | 683 | 584 | 668 | 683 | |||
Configuration interaction | CID | 595 | 681 | 577 | 677 | 680 | 693 | 697 | 697 | 582 | 679 | 689 | ||||||||||
CISD | 602 | 683 | 584 | 678 | 682 | 694 | 698 | 698 | 581 | 681 | 690 | |||||||||||
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 | 618 | 689 | 600 | 682 | 707 | 692 | 686 | 720 | 701 | 692 | 700 | 703 | 698 | 681 | 688 | 705 | 682 | 688 | |||
QCISD(T) | 681 | 685 | 689 | 700 | 703 | 696 | 679 | 685 | 702 | 685 | ||||||||||||
QCISD(T)=FULL | 682 | 693 | 690 | 705 | 700 | 693 | 682 | 691 | 689 | 608 | 683 | 692 | ||||||||||
Coupled Cluster | CCD | 602 | 683 | 584 | 678 | 703 | 689 | 682 | 716 | 698 | 690 | 696 | 699 | 695 | 678 | 686 | 599 | 679 | 686 | |||
CCSD | 681 | 707 | 692 | 685 | 719 | 700 | 692 | 699 | 703 | 697 | 694 | 681 | 688 | 690 | 704 | 682 | 688 | |||||
CCSD=FULL | 682 | 702 | 693 | 700 | 704 | 702 | 696 | 683 | 694 | 693 | 600 | 684 | 694 | |||||||||
CCSD(T) | 680 | 706 | 691 | 685 | 720 | 697 | 688 | 699 | 702 | 695 | 690 | 679 | 684 | 686 | 701 | 680 | 684 | |||||
CCSD(T)=FULL | 681 | 689 | 700 | 704 | 700 | 692 | 681 | 691 | 689 | 706 | 682 | 691 | ||||||||||
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 | 533 | 661 | 548 | 669 | 530 | 536 | 698 | ||
density functional | BLYP | 698 | ||||||||
B1B95 | 697 | |||||||||
B3LYP | 572 | 668 | 585 | 677 | 571 | 578 | 695 | |||
B3LYPultrafine | 695 | |||||||||
B3PW91 | 702 | |||||||||
mPW1PW91 | 701 | |||||||||
M06-2X | 682 | |||||||||
PBEPBE | 701 | |||||||||
PBEPBEultrafine | 701 | |||||||||
PBE1PBE | 699 | |||||||||
HSEh1PBE | 698 | |||||||||
TPSSh | 707 | |||||||||
wB97X-D | 575 | 676 | 588 | 684 | 569 | 572 | 702 | |||
B97D3 | 716 | |||||||||
Moller Plesset perturbation | MP2 | 542 | 655 | 557 | 662 | 541 | 548 | 695 | ||
MP2=FULL | 695 | |||||||||
B2PLYP | 694 | |||||||||
B2PLYP=FULL | 694 | |||||||||
B2PLYP=FULLultrafine | 694 | |||||||||
Configuration interaction | CID | 702 | ||||||||
CISD | 703 | |||||||||
Quadratic configuration interaction | QCISD | 702 | ||||||||
QCISD(T) | 700 | |||||||||
QCISD(T)=FULL | 701 | |||||||||
Coupled Cluster | CCD | 700 | ||||||||
CCSD | 702 | |||||||||
CCSD=FULL | 703 | |||||||||
CCSD(T) | 699 | |||||||||
CCSD(T)=FULL | 701 |