III.D.11. |
Calculated Proton Affinity
Name | Species | Species | Name | |
---|---|---|---|---|
Ethylene | C2H4 | → | C2H5+ | Ethyl cation |
Bonding changes |
---|
Bond type H-C changed by +2 Bond type C=C lost 1 Bond type C-C gained 1 |
Proton Affinities in kJ/mol
composite | G4 | 650 |
---|
Proton Affinities in kJ/mol
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 | 854 | 689 | 689 | 700 | 708 | 714 | 704 | 701 | 709 | 719 | 706 | 710 | 709 | 709 | 708 | 708 | 708 | 708 | |
density functional | BLYP | 784 | 673 | 673 | 678 | 689 | 696 | 678 | 672 | 677 | 696 | 682 | 675 | |||||||
B1B95 | 775 | 658 | 658 | 669 | 692 | 716 | 688 | 684 | 689 | 702 | 691 | 689 | 688 | 689 | ||||||
B3LYP | 670 | 670 | 677 | 690 | 698 | 683 | 676 | 682 | 699 | 678 | 686 | 681 | 681 | 680 | 680 | 680 | ||||
B3LYPultrafine | 690 | 680 | ||||||||||||||||||
B3PW91 | 785 | 669 | 669 | 671 | 694 | 701 | 690 | 684 | 690 | 704 | 694 | 691 | ||||||||
mPW1PW91 | 786 | 660 | 660 | 670 | 694 | 702 | 690 | 685 | 692 | 705 | 694 | 692 | ||||||||
M06-2X | 646 | 680 | ||||||||||||||||||
PBEPBE | 778 | 659 | 659 | 667 | 689 | 696 | 681 | 676 | 682 | 698 | 685 | 681 | ||||||||
PBE1PBE | 692 | |||||||||||||||||||
TPSSh | 698 | 693 | 708 | 694 | ||||||||||||||||
wB97X-D | 662 | 698 | 694 | 694 | 692 | 707 | 695 | 695 | ||||||||||||
B97D3 | 703 | 695 | 697 | 693 | 692 | 695 | 694 | |||||||||||||
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 | 796 | 639 | 639 | 647 | 673 | 691 | 677 | 664 | 679 | 686 | 676 | 681 | 674 | 671 | |||||
MP2=FULL | 796 | 639 | 639 | 647 | 673 | 691 | 677 | 664 | 679 | 687 | 681 | 675 | 671 | |||||||
MP3 | 682 | |||||||||||||||||||
MP3=FULL | 681 | 687 | ||||||||||||||||||
MP4 | 642 | 677 | 684 | 679 | ||||||||||||||||
B2PLYP | 678 | |||||||||||||||||||
Configuration interaction | CID | 647 | 647 | 655 | 686 | 680 | ||||||||||||||
CISD | 647 | 655 | 685 | 680 | ||||||||||||||||
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 | 640 | 640 | 647 | 678 | 696 | 684 | 673 | 688 | |||||||||||
QCISD(T) | 675 | |||||||||||||||||||
Coupled Cluster | CCD | 640 | 640 | 648 | 680 | 697 | 686 | 674 | 690 | |||||||||||
CCSD | 679 | |||||||||||||||||||
CCSD(T) | 675 | 685 | 679 | 676 | 676 | |||||||||||||||
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 |
Proton Affinities in kJ/mol
CEP-31G | CEP-31G* | CEP-121G | CEP-121G* | LANL2DZ | SDD | cc-pVTZ-PP | aug-cc-pVTZ-PP | Def2TZVPP | ||
---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | 713 | 717 | 703 | 706 | 697 | 697 | 708 | ||
density functional | B3LYP | 690 | 703 | 677 | 689 | 673 | 673 | 680 | ||
PBEPBE | 680 | |||||||||
Moller Plesset perturbation | MP2 | 656 | 683 | 648 | 671 | 639 | 639 | 672 |