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 | |
---|---|---|---|---|
Selenium monohydride | HSe | → | H2Se+ | Hydrogen selenide cation |
Bonding changes |
---|
Bond type HSe lost 1 Bond type H-Se gained 2 |
semi-empirical | PM3 | |
---|---|---|
PM6 | ||
composite | G2 | 677 |
G3 | 670 | |
G3B3 | 672 | |
G3MP2 | 675 | |
G4 | 675 | |
CBS-Q | 656 |
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 | 847 | 641 | 697 | 645 | 693 | 705 | 696 | 685 | 694 | 703 | 694 | 696 | 692 | 695 | 695 | 690 | 694 | 695 | 690 | 694 |
ROHF | 844 | 638 | 695 | 643 | 692 | 703 | 707 | 683 | 692 | 702 | 693 | 694 | 690 | 693 | 694 | 688 | 693 | 694 | 689 | 693 | |
density functional | LSDA | 846 | 36 | 692 | 661 | 687 | 695 | 683 | 672 | 676 | 691 | 679 | 676 | 673 | 676 | ||||||
BLYP | 873 | 690 | 720 | 692 | 714 | 723 | 708 | 697 | 702 | 720 | 700 | 703 | 705 | 702 | 697 | 701 | 697 | 701 | |||
B1B95 | 847 | 710 | 710 | 675 | 706 | 727 | 705 | 695 | 700 | 712 | 699 | 701 | 700 | 700 | 696 | 700 | 696 | 700 | |||
B3LYP | 860 | 676 | 712 | 679 | 707 | 716 | 704 | 692 | 698 | 714 | 697 | 699 | 700 | 698 | 699 | 694 | 698 | 699 | 694 | 698 | |
B3LYPultrafine | 677 | 707 | 716 | 704 | 692 | 713 | 697 | 699 | 700 | 698 | 694 | 698 | 694 | 698 | |||||||
B3PW91 | 856 | 674 | 712 | 679 | 710 | 719 | 709 | 699 | 704 | 716 | 704 | 705 | 703 | 704 | 701 | 704 | 701 | 704 | |||
mPW1PW91 | 854 | 671 | 711 | 676 | 708 | 717 | 708 | 698 | 703 | 714 | 702 | 704 | 702 | 703 | 699 | 702 | 700 | 702 | |||
M06-2X | 840 | 655 | 700 | 654 | 690 | 699 | 689 | 679 | 685 | 697 | 684 | 689 | 683 | 687 | 681 | 686 | 682 | 686 | |||
PBEPBE | 867 | 683 | 716 | 686 | 712 | 720 | 708 | 698 | 703 | 717 | 701 | 704 | 705 | 702 | 699 | 702 | 699 | 702 | |||
PBEPBEultrafine | 683 | 712 | 720 | 708 | 698 | 717 | 701 | 704 | 705 | 702 | 699 | 702 | 699 | 702 | |||||||
PBE1PBE | 853 | 708 | 708 | 672 | 705 | 705 | 704 | 694 | 700 | 711 | 699 | 701 | 700 | 700 | 696 | 699 | 697 | 699 | |||
HSEh1PBE | 854 | 669 | 709 | 673 | 705 | 714 | 705 | 694 | 700 | 711 | 699 | 700 | 699 | 699 | 696 | 699 | 696 | 699 | |||
TPSSh | 863 | 677 | 716 | 683 | 714 | 723 | 714 | 703 | 709 | 720 | 708 | 709 | 709 | 708 | 709 | 706 | 708 | 709 | 706 | 708 | |
wB97X-D | 856 | 668 | 711 | 674 | 709 | 718 | 708 | 700 | 705 | 715 | 704 | 705 | 702 | 705 | 705 | 700 | 705 | 705 | 700 | 705 | |
B97D3 | 872 | 698 | 730 | 701 | 726 | 735 | 723 | 712 | 717 | 732 | 716 | 717 | 718 | 716 | 717 | 713 | 716 | 717 | 713 | 716 | |
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 | 880 | 672 | 695 | 673 | 690 | 712 | 703 | 680 | 702 | 702 | 691 | 705 | 705 | 699 | 695 | 696 | 697 | 697 | 697 | 698 |
MP2=FULL | 881 | 672 | 696 | 674 | 691 | 714 | 704 | 678 | 701 | 705 | 690 | 707 | 707 | 705 | 699 | 699 | 706 | 702 | 699 | 708 | |
ROMP2 | 879 | -35 | 695 | 672 | 690 | 712 | 702 | 680 | 701 | 701 | 691 | 705 | 705 | 699 | 696 | 696 | 698 | ||||
MP3 | 695 | 675 | 695 | 712 | 713 | 703 | 688 | 687 | |||||||||||||
MP3=FULL | 681 | 702 | 683 | 696 | 720 | 710 | 685 | 709 | 708 | 696 | 714 | 715 | 709 | 705 | 709 | 706 | 711 | ||||
MP4 | 685 | 699 | 711 | 696 | 715 | 717 | 705 | 706 | 702 | 706 | 703 | ||||||||||
MP4=FULL | 685 | 700 | 711 | 696 | 719 | 710 | 708 | 711 | 708 | 713 | |||||||||||
B2PLYP | 863 | 671 | 705 | 673 | 700 | 713 | 702 | 687 | 698 | 708 | 694 | 700 | 700 | 697 | 693 | 696 | 693 | 696 | |||
B2PLYP=FULL | 863 | 671 | 705 | 674 | 700 | 713 | 703 | 686 | 697 | 708 | 694 | 700 | 701 | 698 | 694 | 698 | 694 | 699 | |||
B2PLYP=FULLultrafine | 863 | 671 | 705 | 674 | 700 | 713 | 703 | 686 | 697 | 708 | 694 | 700 | 701 | 698 | 694 | 698 | 694 | 699 | |||
Configuration interaction | CID | 684 | 704 | 685 | 699 | 689 | 698 | 714 | 706 | 706 | 705 | ||||||||||
CISD | 685 | 705 | 686 | 700 | 690 | 699 | 715 | 706 | 707 | 706 | |||||||||||
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 | 688 | 706 | 688 | 701 | 722 | 712 | 691 | 713 | 709 | 699 | 717 | 717 | 707 | 708 | 705 | 708 | 691 | |||
QCISD(T) | 702 | 692 | 698 | 718 | 719 | 706 | 708 | 704 | 708 | 705 | |||||||||||
QCISD(T)=FULL | 703 | 716 | 699 | 721 | 712 | 705 | 710 | 712 | 708 | 711 | 714 | ||||||||||
Coupled Cluster | CCD | 687 | 705 | 687 | 699 | 720 | 711 | 690 | 711 | 708 | 698 | 715 | 716 | 706 | 707 | 704 | 707 | 705 | |||
CCSD | 701 | 722 | 712 | 691 | 713 | 709 | 699 | 717 | 717 | 707 | 703 | 708 | 705 | 705 | 708 | 706 | |||||
CCSD=FULL | 701 | 712 | 700 | 718 | 719 | 712 | 707 | 710 | 713 | 710 | 710 | 715 | |||||||||
CCSD(T) | 702 | 723 | 713 | 692 | 714 | 708 | 698 | 718 | 719 | 706 | 702 | 708 | 704 | 703 | 708 | 705 | |||||
CCSD(T)=FULL | -62515 | 699 | 719 | 721 | 712 | 800 | 710 | 697 | 711 | 714 | |||||||||||
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 | 628 | 635 | 628 | 631 | 693 | 695 | |||
ROHF | 692 | 694 | ||||||||
density functional | LSDA | 678 | ||||||||
BLYP | 704 | 703 | ||||||||
B1B95 | 701 | 701 | ||||||||
B3LYP | 653 | 658 | 657 | 657 | 700 | 699 | ||||
B3LYPultrafine | 700 | 699 | ||||||||
B3PW91 | 705 | 705 | ||||||||
mPW1PW91 | 704 | 703 | ||||||||
M06-2X | 688 | 688 | ||||||||
PBEPBE | 704 | 703 | ||||||||
PBEPBEultrafine | 704 | 703 | ||||||||
PBE1PBE | 701 | 700 | ||||||||
HSEh1PBE | 700 | 700 | ||||||||
TPSSh | 710 | 709 | ||||||||
wB97X-D | 654 | 659 | 652 | 657 | 706 | 705 | ||||
B97D3 | 718 | 717 | ||||||||
Moller Plesset perturbation | MP2 | 657 | 664 | 661 | 661 | 698 | 698 | |||
MP2=FULL | 702 | 702 | ||||||||
ROMP2 | 683 | 698 | ||||||||
MP3 | 703 | 702 | ||||||||
MP3=FULL | 707 | 706 | ||||||||
MP4 | 704 | 703 | ||||||||
MP4=FULL | 708 | 707 | ||||||||
B2PLYP | 697 | 697 | ||||||||
B2PLYP=FULL | 698 | 698 | ||||||||
B2PLYP=FULLultrafine | 698 | 698 | ||||||||
Configuration interaction | CID | 705 | 705 | |||||||
CISD | 706 | 705 | ||||||||
Quadratic configuration interaction | QCISD | 706 | 706 | |||||||
QCISD(T) | 706 | 705 | ||||||||
QCISD(T)=FULL | 710 | 709 | ||||||||
Coupled Cluster | CCD | 705 | 705 | |||||||
CCSD | 706 | 706 | ||||||||
CCSD=FULL | 710 | 710 | ||||||||
CCSD(T) | 706 | 705 | ||||||||
CCSD(T)=FULL | 710 | 709 |