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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 | |
---|---|---|---|---|
diiminomethane | HNCNH | → | NH3CN+ | cyanamide, amine protonated |
Bonding changes |
---|
Bond type H-N changed by +1 Bond type C=N lost 2 Bond type C-N gained 1 Bond type C#N gained 1 |
semi-empirical | PM3 | |
---|---|---|
composite | G2 | 654 |
G3 | 655 | |
G3B3 | 662 | |
G4 | 664 | |
CBS-Q | 649 |
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 | 1013 | 778 | 778 | 751 | 718 | 724 | 713 | 721 | 719 | 717 | 705 | 721 | 721 | 711 | 708 | 703 | 706 | 706 | 703 | 706 |
density functional | BLYP | 917 | 750 | 750 | 722 | 694 | 697 | 675 | 686 | 684 | 690 | 665 | 676 | 693 | 674 | 665 | 666 | 665 | 666 | ||
B1B95 | 928 | 742 | 742 | 717 | 687 | 666 | 675 | 683 | 681 | 685 | 675 | 688 | 686 | 673 | 666 | 667 | 677 | ||||
B3LYP | 934 | 754 | 754 | 726 | 697 | 701 | 682 | 691 | 689 | 693 | 672 | 684 | 697 | 680 | 676 | 672 | 673 | 673 | 672 | 673 | |
B3LYPultrafine | 754 | 697 | 701 | 682 | 691 | 693 | 672 | 684 | 697 | 680 | 672 | 673 | 672 | 673 | |||||||
B3PW91 | 933 | 750 | 750 | 727 | 696 | 700 | 686 | 692 | 690 | 694 | 676 | 688 | 695 | 683 | 676 | 678 | 677 | 678 | |||
mPW1PW91 | 937 | 751 | 751 | 728 | 697 | 701 | 687 | 693 | 691 | 695 | 677 | 690 | 696 | 684 | 677 | 678 | 677 | 678 | |||
M06-2X | 958 | 759 | 759 | 738 | 702 | 705 | 691 | 696 | 693 | 698 | 692 | 701 | 681 | 680 | 676 | 680 | 676 | ||||
PBEPBE | 914 | 742 | 742 | 717 | 688 | 691 | 673 | 682 | 680 | 685 | 663 | 674 | 686 | 672 | 663 | 664 | 663 | 664 | |||
PBEPBEultrafine | 742 | 688 | 691 | 673 | 682 | 685 | 663 | 674 | 686 | 672 | 663 | 664 | 663 | 664 | |||||||
PBE1PBE | 937 | 749 | 749 | 726 | 694 | 694 | 684 | 691 | 689 | 692 | 674 | 686 | 693 | 681 | 674 | 675 | 674 | 675 | |||
HSEh1PBE | 936 | 748 | 748 | 724 | 693 | 697 | 683 | 690 | 687 | 691 | 672 | 685 | 693 | 680 | 673 | 674 | 673 | 674 | |||
TPSSh | 927 | 752 | 752 | 730 | 700 | 703 | 689 | 696 | 694 | 699 | 680 | 691 | 700 | 687 | 683 | 681 | 681 | 680 | 681 | 681 | |
wB97X-D | 951 | 763 | 763 | 740 | 706 | 710 | 696 | 703 | 700 | 703 | 687 | 701 | 705 | 695 | 692 | 685 | 690 | 690 | 685 | 690 | |
B97D3 | 921 | 754 | 754 | 733 | 702 | 706 | 689 | 698 | 696 | 701 | 680 | 691 | 701 | 689 | 684 | 680 | 682 | 681 | 681 | ||
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 | 1091 | 813 | 813 | 781 | 730 | 743 | 724 | 729 | 732 | 719 | 697 | 728 | 739 | 710 | 701 | 704 | 698 | 704 | 698 | |
MP2=FULL | 1091 | 813 | 813 | 781 | 730 | 743 | 724 | 728 | 732 | 720 | 696 | 728 | 739 | 711 | 700 | 704 | 699 | 696 | 704 | 698 | |
MP3 | 731 | 755 | 703 | 735 | 740 | 714 | 708 | 704 | |||||||||||||
MP3=FULL | 815 | 815 | 780 | 731 | 745 | 728 | 732 | 736 | 722 | 702 | 735 | 740 | 715 | 708 | 705 | 709 | 616 | ||||
MP4 | 801 | 730 | 734 | 700 | 731 | 740 | 713 | 706 | 701 | 706 | 700 | ||||||||||
MP4=FULL | 801 | 730 | 734 | 699 | 740 | 713 | 706 | 702 | 706 | 700 | |||||||||||
B2PLYP | 986 | 772 | 772 | 743 | 709 | 715 | 697 | 705 | 704 | 703 | 681 | 699 | 711 | 691 | 683 | 682 | 683 | 682 | |||
B2PLYP=FULL | 986 | 772 | 772 | 743 | 708 | 715 | 697 | 705 | 704 | 703 | 681 | 699 | 711 | 691 | 683 | 683 | 683 | 682 | |||
B2PLYP=FULLultrafine | 986 | 772 | 772 | 743 | 715 | 697 | 705 | 704 | 703 | 681 | 699 | 683 | 683 | 682 | |||||||
Configuration interaction | CID | 813 | 813 | 781 | 731 | 731 | 706 | 739 | 716 | 711 | 707 | ||||||||||
CISD | 808 | 808 | 776 | 729 | 730 | 705 | 737 | 715 | 710 | ||||||||||||
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 | 819 | 819 | 786 | 736 | 750 | 733 | 736 | 740 | 726 | 708 | 739 | 745 | 719 | 714 | 709 | 714 | ||||
QCISD(T) | 733 | 732 | 702 | 734 | 742 | 714 | 708 | 703 | 708 | 703 | |||||||||||
QCISD(T)=FULL | 732 | 728 | 701 | 742 | 715 | 708 | 704 | 700 | 708 | ||||||||||||
Coupled Cluster | CCD | 828 | 828 | 794 | 742 | 755 | 738 | 741 | 745 | 730 | 712 | 744 | 751 | 723 | 719 | 713 | 719 | ||||
CCSD | 739 | 752 | 735 | 738 | 742 | 728 | 710 | 741 | 747 | 721 | 716 | 711 | 716 | ||||||||
CCSD=FULL | 738 | 729 | 709 | 741 | 747 | 722 | 625 | 716 | 712 | ||||||||||||
CCSD(T) | 778 | 748 | 729 | 733 | 738 | 723 | 703 | 735 | 743 | 715 | 705 | 709 | 704 | 709 | 704 | ||||||
CCSD(T)=FULL | 734 | 735 | 743 | 716 | 705 | 709 | 705 | 709 | |||||||||||||
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 | 751 | 713 | 756 | 719 | 747 | 747 | 708 | ||
density functional | BLYP | 669 | ||||||||
B1B95 | 679 | |||||||||
B3LYP | 719 | 689 | 723 | 691 | 718 | 718 | 676 | |||
B3LYPultrafine | 676 | |||||||||
B3PW91 | 680 | |||||||||
mPW1PW91 | 681 | |||||||||
M06-2X | 681 | |||||||||
PBEPBE | 667 | |||||||||
PBEPBEultrafine | 667 | |||||||||
PBE1PBE | 677 | |||||||||
HSEh1PBE | 676 | |||||||||
TPSSh | 683 | |||||||||
wB97X-D | 737 | 702 | 741 | 704 | 737 | 737 | 691 | |||
B97D3 | 684 | |||||||||
Moller Plesset perturbation | MP2 | 778 | 724 | 780 | 726 | 774 | 774 | 705 | ||
MP2=FULL | 706 | |||||||||
MP3 | 710 | |||||||||
MP3=FULL | 711 | |||||||||
MP4=FULL | 708 | |||||||||
B2PLYP | 687 | |||||||||
B2PLYP=FULL | 687 | |||||||||
B2PLYP=FULLultrafine | 687 | |||||||||
Configuration interaction | CID | 712 | ||||||||
CISD | 711 | |||||||||
Quadratic configuration interaction | QCISD | 715 | ||||||||
QCISD(T)=FULL | 710 | |||||||||
Coupled Cluster | CCD | |||||||||
CCSD | 717 | |||||||||
CCSD(T) | 711 | |||||||||
CCSD(T)=FULL | 711 |