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 | |
---|---|---|---|---|
water dimer | H2OH2O | → | H5O2+ | Dihydroxonium ion |
Bonding changes |
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Bond type H..O lost 1 Bond type H.O gained 2 |
composite | G2 | 790 |
---|---|---|
G3 | 792 | |
G3B3 | 778 | |
G4 | 779 | |
CBS-Q | 796 |
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 | 1139 | 942 | 942 | 749 | 822 | 692 | 819 | ||||||||||||
density functional | LSDA | 1201 | 863 | 863 | 803 | 741 | 758 | 834 | 747 | 744 | 752 | 840 | 754 | 843 | 820 | 823 | ||||
BLYP | 1168 | 849 | 849 | 901 | 731 | 746 | 815 | 734 | 732 | 744 | 822 | 745 | 831 | 803 | 807 | |||||
B1B95 | 1161 | 964 | 964 | 903 | 843 | 843 | 826 | 851 | 857 | 832 | 857 | 835 | 814 | |||||||
B3LYP | 902 | 843 | 863 | 822 | 731 | 730 | 738 | 828 | 739 | 833 | 823 | 810 | 815 | |||||||
B3LYPultrafine | 963 | 724 | 742 | 822 | 731 | 828 | 739 | 833 | 810 | 814 | ||||||||||
B3PW91 | 1167 | 969 | 969 | 791 | 850 | 869 | 710 | 737 | 857 | 863 | 717 | 864 | 841 | 699 | 826 | |||||
mPW1PW91 | 1166 | 968 | 968 | 786 | 848 | 869 | 709 | 736 | 735 | 863 | 717 | 741 | 842 | 698 | 704 | |||||
M06-2X | 1030 | 963 | 963 | 904 | 843 | 864 | 831 | 852 | 856 | 830 | 831 | 816 | 816 | |||||||
PBEPBE | 1176 | 960 | 960 | 907 | 733 | 750 | 824 | 738 | 738 | 747 | 832 | 864 | 839 | 812 | 817 | |||||
PBEPBEultrafine | 960 | 734 | 750 | 824 | 739 | 832 | 748 | 839 | 812 | 817 | ||||||||||
PBE1PBE | 1169 | 967 | 967 | 906 | 847 | 724 | 831 | 858 | 856 | 862 | 837 | 862 | 841 | 818 | 824 | |||||
HSEh1PBE | 1168 | 967 | 905 | 846 | 867 | 706 | 857 | 855 | 738 | 836 | 740 | 840 | 818 | 823 | ||||||
TPSSh | 960 | 960 | 850 | 869 | 832 | 856 | 856 | 864 | 838 | 864 | 842 | 833 | 820 | 825 | 825 | |||||
wB97X-D | 1164 | 971 | 971 | 724 | 742 | 831 | 855 | 737 | 838 | 861 | 841 | 833 | 819 | 825 | 827 | |||||
B97D3 | 857 | 738 | 833 | 743 | 825 | 841 | 846 | 827 | ||||||||||||
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 | 1177 | 958 | 958 | 883 | 832 | 857 | 817 | 850 | 843 | 827 | 856 | 828 | 815 | 799 | 805 | 806 | |||
MP2=FULL | 1178 | 958 | 958 | 884 | 832 | 858 | 694 | 851 | 845 | 828 | 856 | 830 | 817 | 679 | 753 | 686 | ||||
MP3 | 831 | 881 | 833 | 856 | 832 | |||||||||||||||
MP3=FULL | 954 | 954 | 761 | 831 | 857 | 824 | 727 | 845 | 833 | 732 | 835 | 817 | ||||||||
MP4 | 955 | 831 | 852 | 829 | 857 | 829 | 801 | 806 | ||||||||||||
MP4=FULL | 955 | 832 | 853 | 858 | 832 | 801 | 809 | |||||||||||||
B2PLYP | 1168 | 960 | 960 | 894 | 837 | 859 | 819 | 849 | 729 | 826 | 856 | 830 | 804 | 809 | ||||||
B2PLYP=FULL | 1168 | 960 | 960 | 894 | 838 | 860 | 819 | 849 | 852 | 826 | 856 | 831 | 804 | 810 | ||||||
B2PLYP=FULLultrafine | 1168 | 960 | 960 | 894 | 860 | 819 | 849 | 729 | 826 | 804 | ||||||||||
Configuration interaction | CID | 954 | 954 | 882 | ||||||||||||||||
CISD | 954 | 954 | 882 | |||||||||||||||||
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 | 954 | 954 | 881 | 830 | 856 | 820 | 850 | 843 | 830 | 855 | 829 | 810 | |||||||
QCISD(T) | 831 | 830 | 857 | 830 | 802 | 808 | ||||||||||||||
QCISD(T)=FULL | 832 | 697 | 858 | 833 | 820 | 803 | 812 | |||||||||||||
Coupled Cluster | CCD | 953 | 953 | 880 | 856 | 821 | 850 | 843 | 830 | 855 | 830 | 812 | ||||||||
CCSD | 830 | 843 | 707 | 732 | 830 | 696 | 689 | |||||||||||||
CCSD=FULL | 831 | 844 | 831 | 856 | 833 | 821 | 814 | |||||||||||||
CCSD(T) | 831 | 858 | 820 | 708 | 857 | 830 | 745 | 803 | 809 | 810 | ||||||||||
CCSD(T)=FULL | 832 | 831 | 858 | 710 | 698 | 803 | 812 | |||||||||||||
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 | 865 | 735 | 738 | 868 | |||||
density functional | B3LYP | 885 | 832 | 881 | 828 | 892 | 892 | 824 | ||
PBEPBE | 829 | |||||||||
wB97X-D | 893 | 839 | 889 | 713 | 898 | 898 | ||||
Moller Plesset perturbation | MP2 | 739 | 812 | 859 | 868 | 751 | 818 |