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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 | |
---|---|---|---|---|
hydroxylamine | NH2OH | → | NH2OH2+ | protonated hydroxylamine |
Bonding changes |
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Bond type H-O changed by +1 |
semi-empirical | AM1 | |
---|---|---|
PM3 | ||
PM6 | ||
composite | G2 | 670 |
G3 | 670 | |
G3B3 | 670 | |
G4 | 671 | |
CBS-Q | 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-pVDZ | daug-cc-pVTZ | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | 905 | 771 | 771 | 741 | 715 | 736 | 721 | 721 | 733 | 738 | 724 | 725 | 733 | 732 | 729 | 720 | 726 | 727 | 721 | 726 |
density functional | BLYP | 922 | 761 | 761 | 722 | 717 | 729 | 694 | 708 | 718 | 732 | 697 | 700 | 727 | 712 | 693 | 698 | 694 | 698 | ||
B1B95 | 905 | 728 | 710 | 710 | 703 | 710 | 720 | 729 | 706 | 708 | 723 | 717 | 701 | 707 | |||||||
B3LYP | 913 | 758 | 758 | 726 | 711 | 726 | 700 | 709 | 719 | 730 | 702 | 704 | 725 | 714 | 709 | 698 | 703 | 704 | 699 | 703 | |
B3LYPultrafine | 758 | 711 | 726 | 700 | 709 | 730 | 702 | 704 | 725 | 714 | 698 | 703 | 699 | 703 | |||||||
B3PW91 | 910 | 758 | 758 | 728 | 712 | 727 | 705 | 711 | 721 | 731 | 708 | 710 | 725 | 718 | 704 | 710 | 705 | 710 | |||
mPW1PW91 | 908 | 758 | 758 | 728 | 711 | 727 | 705 | 711 | 722 | 731 | 708 | 710 | 724 | 719 | 703 | 710 | 704 | 710 | |||
M06-2X | 905 | 751 | 751 | 725 | 704 | 720 | 699 | 703 | 712 | 723 | 700 | 717 | 707 | 698 | 699 | 699 | 699 | ||||
PBEPBE | 920 | 755 | 755 | 720 | 709 | 723 | 695 | 706 | 716 | 728 | 698 | 701 | 722 | 712 | 693 | 699 | 694 | 699 | |||
PBEPBEultrafine | 755 | 709 | 724 | 695 | 706 | 728 | 698 | 701 | 722 | 712 | 693 | 699 | 694 | 699 | |||||||
PBE1PBE | 909 | 755 | 726 | 708 | 708 | 702 | 709 | 720 | 729 | 705 | 707 | 722 | 716 | 701 | 707 | 702 | 707 | ||||
HSEh1PBE | 909 | 756 | 756 | 726 | 708 | 724 | 702 | 708 | 719 | 728 | 704 | 707 | 722 | 716 | 700 | 706 | 701 | 706 | |||
TPSSh | 912 | 757 | 757 | 727 | 716 | 730 | 707 | 713 | 725 | 734 | 710 | 713 | 729 | 722 | 717 | 707 | 712 | 712 | 708 | 712 | |
wB97X-D | 909 | 764 | 765 | 733 | 714 | 729 | 707 | 714 | 724 | 733 | 711 | 714 | 727 | 722 | 719 | 706 | 714 | 715 | 707 | 714 | |
B97D3 | 921 | 767 | 767 | 733 | 724 | 738 | 711 | 721 | 731 | 742 | 715 | 718 | 736 | 728 | 723 | 710 | 717 | 717 | 711 | ||
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 | 945 | 759 | 759 | 717 | 700 | 722 | 697 | 704 | 720 | 718 | 693 | 705 | 725 | 708 | 700 | 691 | 694 | 694 | 692 | 694 |
MP2=FULL | 945 | 759 | 759 | 717 | 701 | 723 | 697 | 704 | 721 | 719 | 693 | 705 | 725 | 710 | 701 | 691 | 696 | 695 | 692 | 696 | |
MP3 | 707 | 743 | 705 | 716 | 731 | 718 | |||||||||||||||
MP3=FULL | 763 | 763 | 725 | 707 | 730 | 708 | 712 | 729 | 726 | 705 | 716 | 732 | 720 | 703 | 709 | ||||||
MP4 | 764 | 710 | 727 | 699 | 712 | 736 | 715 | 698 | 700 | ||||||||||||
MP4=FULL | 764 | 710 | 727 | 699 | 734 | 717 | 699 | 702 | |||||||||||||
B2PLYP | 922 | 758 | 758 | 723 | 707 | 725 | 698 | 707 | 720 | 726 | 699 | 704 | 725 | 712 | 695 | 700 | 696 | 700 | |||
B2PLYP=FULL | 922 | 758 | 758 | 723 | 707 | 725 | 699 | 707 | 720 | 726 | 699 | 704 | 725 | 713 | 695 | 700 | 696 | 700 | |||
B2PLYP=FULLultrafine | 922 | 758 | 758 | 723 | 725 | 699 | 707 | 720 | 726 | 699 | 704 | 695 | 696 | 700 | |||||||
Configuration interaction | CID | 764 | 764 | 728 | 709 | 714 | 710 | 732 | 722 | ||||||||||||
CISD | 765 | 765 | 729 | 710 | 714 | 710 | 733 | 722 | |||||||||||||
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 | 766 | 766 | 724 | 710 | 732 | 708 | 712 | 729 | 728 | 705 | 716 | 734 | 719 | 703 | 707 | |||||
QCISD(T) | 711 | 711 | 701 | 714 | 737 | 717 | 701 | 703 | 702 | 703 | |||||||||||
QCISD(T)=FULL | 711 | 707 | 702 | 737 | 719 | 709 | 701 | 705 | 705 | ||||||||||||
Coupled Cluster | CCD | 762 | 762 | 724 | 708 | 730 | 708 | 711 | 728 | 726 | 705 | 715 | 732 | 719 | 703 | 707 | |||||
CCSD | 709 | 731 | 708 | 712 | 729 | 727 | 705 | 716 | 734 | 719 | 712 | 703 | 707 | 704 | |||||||
CCSD=FULL | 709 | 728 | 705 | 716 | 734 | 721 | 703 | 709 | 704 | ||||||||||||
CCSD(T) | 711 | 731 | 707 | 711 | 729 | 726 | 702 | 714 | 737 | 717 | 709 | 701 | 704 | 702 | 703 | ||||||
CCSD(T)=FULL | 711 | 702 | 714 | 737 | 719 | 709 | 701 | 706 | 702 | ||||||||||||
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 | 734 | 709 | 735 | 714 | 736 | 736 | 729 | ||
density functional | BLYP | 704 | ||||||||
B1B95 | 711 | |||||||||
B3LYP | 719 | 704 | 721 | 707 | 722 | 722 | 708 | |||
B3LYPultrafine | 708 | |||||||||
B3PW91 | 713 | |||||||||
mPW1PW91 | 714 | |||||||||
M06-2X | 704 | |||||||||
PBEPBE | 705 | |||||||||
PBEPBEultrafine | 705 | |||||||||
PBE1PBE | 711 | |||||||||
HSEh1PBE | 710 | |||||||||
TPSSh | 716 | |||||||||
wB97X-D | 730 | 712 | 730 | 714 | 729 | 729 | 717 | |||
B97D3 | 722 | |||||||||
Moller Plesset perturbation | MP2 | 704 | 686 | 705 | 690 | 707 | 707 | 702 | ||
MP2=FULL | 702 | |||||||||
MP3 | 713 | |||||||||
MP3=FULL | 714 | |||||||||
MP4=FULL | 709 | |||||||||
B2PLYP | 706 | |||||||||
B2PLYP=FULL | 706 | |||||||||
B2PLYP=FULLultrafine | 706 | |||||||||
Configuration interaction | CID | 718 | ||||||||
CISD | 718 | |||||||||
Quadratic configuration interaction | QCISD | 714 | ||||||||
QCISD(T) | 711 | |||||||||
QCISD(T)=FULL | 712 | |||||||||
Coupled Cluster | CCD | 713 | ||||||||
CCSD | 714 | |||||||||
CCSD=FULL | 714 | |||||||||
CCSD(T) | 711 | |||||||||
CCSD(T)=FULL | 712 |