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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 | |
---|---|---|---|---|
cyanamide | NH2CN | → | HNCNH2+ | diiminomethane, protonated |
Bonding changes |
---|
Bond type H-N changed by +1 Bond type C#N lost 1 Bond type C-N lost 1 Bond type C=N gained 2 |
composite | G2 | 796 |
---|---|---|
G3 | 800 | |
G3B3 | 800 | |
G4 | 773 | |
CBS-Q | 798 |
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 | daug-cc-pVTZ | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | 916 | 835 | 835 | 819 | 809 | 822 | 811 | 805 | 817 | 828 | 813 | 814 | 819 | 818 | 806 | 816 | 816 | |
density functional | LSDA | 844 | 845 | 845 | 827 | 813 | 822 | 801 | 802 | 726 | 743 | 718 | 816 | 810 | 798 | 805 | |||
BLYP | 918 | 848 | 848 | 832 | 819 | 830 | 806 | 810 | 819 | 835 | 726 | 822 | 817 | ||||||
B1B95 | 907 | 844 | 844 | 830 | 816 | 790 | 802 | 785 | 812 | 826 | 727 | 812 | 821 | 807 | 816 | ||||
B3LYP | 915 | 846 | 846 | 830 | 817 | 828 | 808 | 809 | 819 | 834 | 812 | 820 | 818 | 804 | 813 | ||||
B3LYPultrafine | 846 | 817 | 742 | 808 | 722 | 725 | 737 | 818 | 718 | 813 | |||||||||
B3PW91 | 916 | 847 | 847 | 833 | 820 | 832 | 816 | 814 | 825 | 837 | 732 | 825 | 825 | ||||||
mPW1PW91 | 915 | 845 | 845 | 831 | 819 | 831 | 814 | 814 | 825 | 837 | 731 | 824 | 825 | 724 | 733 | ||||
M06-2X | 822 | 830 | 830 | 818 | 726 | 707 | 717 | 733 | 712 | 721 | 717 | 706 | |||||||
PBEPBE | 921 | 846 | 846 | 831 | 819 | 830 | 810 | 812 | 822 | 835 | 729 | 823 | 820 | 724 | 731 | ||||
PBEPBEultrafine | 846 | 819 | 747 | 725 | 728 | 729 | 742 | 736 | 724 | 731 | |||||||||
PBE1PBE | 832 | 844 | 844 | 829 | 817 | 729 | 724 | 723 | 735 | 747 | 728 | 736 | 735 | 722 | 730 | ||||
HSEh1PBE | 832 | 844 | 844 | 829 | 817 | 741 | 812 | 723 | 734 | 748 | 728 | 737 | 822 | 722 | 730 | ||||
TPSSh | 843 | 843 | 832 | 821 | 746 | 815 | 729 | 836 | 732 | 743 | 824 | 728 | 734 | ||||||
wB97X-D | 849 | 820 | 814 | 825 | 821 | 823 | 826 | 822 | |||||||||||
B97D3 | 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 | daug-cc-pVTZ | ||
Moller Plesset perturbation | MP2 | 892 | 827 | 827 | 800 | 791 | 809 | 701 | 786 | 803 | 811 | 797 | 800 | 799 | 780 | 790 | |||
MP2=FULL | 893 | 827 | 827 | 801 | 793 | 811 | 793 | 788 | 806 | 815 | 714 | 801 | 806 | 699 | 798 | ||||
MP3 | 804 | 718 | 725 | 731 | |||||||||||||||
MP3=FULL | 805 | 808 | 726 | 732 | 732 | ||||||||||||||
MP4 | 842 | 796 | 807 | 720 | 729 | 720 | 706 | 711 | |||||||||||
MP4=FULL | 842 | 715 | 728 | 730 | 726 | 707 | 717 | ||||||||||||
B2PLYP | 833 | 838 | 838 | 819 | 806 | 734 | 714 | 713 | 726 | 738 | 718 | 729 | 809 | 709 | 803 | ||||
B2PLYP=FULL | 833 | 838 | 838 | 819 | 721 | 734 | 714 | 713 | 726 | 739 | 719 | 729 | 725 | 709 | 719 | ||||
Configuration interaction | CID | 842 | 842 | 821 | 806 | 713 | |||||||||||||
CISD | 843 | 843 | 822 | 806 | 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 | daug-cc-pVTZ | ||
Quadratic configuration interaction | QCISD | 844 | 844 | 819 | 800 | 819 | 802 | 796 | 813 | 819 | 723 | 810 | 809 | 710 | 717 | ||||
QCISD(T) | 799 | 723 | 731 | 723 | 709 | 715 | |||||||||||||
QCISD(T)=FULL | 717 | 717 | 732 | 729 | 709 | 720 | |||||||||||||
QCISD(TQ)=FULL | 716 | 716 | 730 | ||||||||||||||||
Coupled Cluster | CCD | 840 | 840 | 818 | 801 | 818 | 802 | 796 | 813 | 819 | 722 | 809 | 811 | 708 | 717 | ||||
CCSD | 716 | 722 | 729 | 724 | 709 | 717 | |||||||||||||
CCSD=FULL | 717 | 723 | 730 | 730 | 710 | 723 | |||||||||||||
CCSD(T) | 798 | 723 | 731 | 723 | 708 | 714 | |||||||||||||
CCSD(T)=FULL | 717 | 723 | 732 | 729 | 709 | 720 | |||||||||||||
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 | daug-cc-pVTZ |
CEP-31G | CEP-31G* | CEP-121G | CEP-121G* | LANL2DZ | SDD | cc-pVTZ-PP | aug-cc-pVTZ-PP | Def2TZVPP | ||
---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | 819 | 804 | 814 | 800 | 820 | 820 | 818 | ||
density functional | B3LYP | 822 | 806 | 817 | 803 | 827 | 827 | 816 | ||
PBEPBE | 817 | |||||||||
Moller Plesset perturbation | MP2 | 793 | 780 | 787 | 775 | 794 | 794 | 796 |