![]() |
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 | |
---|---|---|---|---|
Hydrogen cyanide | HCN | → | HCNH+ | N-protonated HCN |
Bonding changes |
---|
Bond type H-N gained 1 |
composite | G2 | 674 |
---|---|---|
G3 | 675 | |
G3B3 | 677 | |
G4 | 677 | |
CBS-Q | 674 |
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 | 815 | 732 | 732 | 727 | 712 | 724 | 716 | 707 | 719 | 729 | 719 | 716 | 722 | 722 | 712 | 721 | 722 | 721 | |
density functional | LSDA | 779 | 716 | 716 | 710 | 693 | 702 | 689 | 683 | 693 | 709 | 695 | 695 | 686 | 693 | |||||
BLYP | 775 | 724 | 724 | 719 | 704 | 714 | 697 | 695 | 705 | 720 | 704 | 705 | ||||||||
B1B95 | 781 | 731 | 731 | 729 | 712 | 712 | 711 | 706 | 716 | 727 | 713 | 718 | 707 | |||||||
B3LYP | 782 | 726 | 726 | 722 | 706 | 716 | 703 | 698 | 708 | 722 | 705 | 707 | 709 | 708 | 699 | 707 | 708 | |||
B3LYPultrafine | 706 | 707 | ||||||||||||||||||
B3PW91 | 780 | 727 | 727 | 724 | 709 | 720 | 709 | 703 | 714 | 725 | 712 | 716 | ||||||||
mPW1PW91 | 781 | 727 | 727 | 724 | 709 | 720 | 709 | 703 | 714 | 725 | 712 | 716 | 706 | 714 | ||||||
M06-2X | 720 | |||||||||||||||||||
PBEPBE | 774 | 722 | 722 | 718 | 703 | 714 | 700 | 696 | 707 | 719 | 705 | 707 | 697 | 704 | ||||||
PBE1PBE | 706 | |||||||||||||||||||
TPSSh | 726 | |||||||||||||||||||
wB97X-D | 731 | 712 | 711 | 716 | 715 | 707 | 719 | 718 | ||||||||||||
B97D3 | 732 | 716 | 713 | 720 | 718 | 716 | 721 | 718 | ||||||||||||
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 | 802 | 721 | 721 | 707 | 693 | 711 | 699 | 686 | 705 | 709 | 703 | 701 | 702 | 690 | 697 | ||||
MP2=FULL | 802 | 721 | 721 | 707 | 694 | 712 | 700 | 687 | 706 | 712 | 702 | 706 | 691 | 702 | 701 | |||||
MP3 | 704 | |||||||||||||||||||
MP4 | 737 | 699 | 711 | 706 | ||||||||||||||||
B2PLYP | 705 | |||||||||||||||||||
Configuration interaction | CID | 736 | 736 | 726 | 706 | 700 | ||||||||||||||
CISD | 739 | 739 | 728 | 706 | 701 | |||||||||||||||
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 | 740 | 740 | 728 | 705 | 723 | 712 | 699 | 717 | 720 | 714 | 714 | 703 | |||||||
QCISD(T) | 701 | 711 | 710 | |||||||||||||||||
Coupled Cluster | CCD | 735 | 735 | 724 | 704 | 722 | 711 | 698 | 716 | 720 | 713 | 714 | 703 | |||||||
CCSD | 704 | 713 | 714 | |||||||||||||||||
CCSD(T) | 701 | 711 | 710 | 699 | ||||||||||||||||
CCSD(T)=FULL | -2692 | 712 | 714 | 700 | ||||||||||||||||
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 | 733 | 714 | 728 | 709 | 732 | 732 | 721 | ||
density functional | B3LYP | 723 | 703 | 715 | 697 | 723 | 723 | 708 | ||
PBEPBE | 706 | |||||||||
Moller Plesset perturbation | MP2 | 709 | 690 | 700 | 684 | 706 | 706 | 701 |