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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 | |
---|---|---|---|---|
Silylidyne | SiH | → | SiH2+ | silicon dihydride cation |
Bonding changes |
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Bond type H-Si changed by +1 |
composite | G4 | 724 |
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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 | 1053 | 726 | 759 | 733 | 765 | 771 | 770 | 765 | 773 | 773 | 771 | 764 | 771 | 774 | 764 | 772 | 774 | 772 | |
ROHF | 727 | 764 | 733 | 770 | 776 | 779 | 770 | 778 | 770 | 779 | 782 | 771 | 780 | 782 | ||||||
density functional | LSDA | 1004 | 698 | 713 | 703 | 718 | 721 | 719 | 717 | 722 | 723 | 716 | 721 | 715 | 721 | |||||
BLYP | 1029 | 729 | 746 | 732 | 750 | 754 | 751 | 748 | 754 | 756 | 748 | 753 | ||||||||
B1B95 | 1020 | 745 | 731 | 750 | 757 | 753 | 749 | 755 | 756 | 749 | 755 | 748 | ||||||||
B3LYP | 1027 | 726 | 746 | 731 | 751 | 756 | 753 | 750 | 756 | 757 | 754 | 749 | 755 | 758 | 748 | 755 | 758 | |||
B3LYPultrafine | 751 | 755 | ||||||||||||||||||
B3PW91 | 1027 | 728 | 747 | 734 | 753 | 757 | 756 | 752 | 758 | 759 | 752 | 758 | ||||||||
mPW1PW91 | 1026 | 727 | 747 | 732 | 753 | 756 | 755 | 751 | 758 | 759 | 752 | 757 | ||||||||
M06-2X | 750 | 753 | ||||||||||||||||||
PBEPBE | 1026 | 723 | 739 | 728 | 744 | 748 | 745 | 742 | 748 | 749 | 743 | 748 | ||||||||
PBE1PBE | 748 | |||||||||||||||||||
HSEh1PBE | 722 | 748 | 750 | 752 | ||||||||||||||||
TPSSh | 763 | 766 | 770 | 770 | ||||||||||||||||
wB97X-D | 752 | 756 | 758 | 761 | 759 | 717 | 761 | 761 | ||||||||||||
B97D3 | 742 | 767 | 769 | 771 | 771 | 769 | 771 | 772 | ||||||||||||
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 | 1069 | 737 | 747 | 742 | 752 | 769 | 768 | 752 | 773 | 757 | 765 | 755 | 758 | 753 | 758 | ||||
MP2=FULL | 1071 | 737 | 746 | 742 | 751 | 769 | 767 | 750 | 772 | 756 | 756 | 760 | 762 | |||||||
ROMP2 | 1000 | 615 | 653 | 624 | 612 | 609 | 617 | 602 | 574 | 589 | 554 | 581 | ||||||||
MP3 | 747 | |||||||||||||||||||
MP3=FULL | 746 | 763 | ||||||||||||||||||
MP4 | 740 | 733 | 768 | |||||||||||||||||
B2PLYP | 751 | 754 | ||||||||||||||||||
Configuration interaction | CID | 740 | 742 | 744 | 746 | 746 | ||||||||||||||
CISD | 740 | 742 | 745 | 746 | 746 | |||||||||||||||
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 | 744 | 745 | 762 | 760 | 745 | 767 | 748 | 747 | 749 | ||||||||
QCISD(T) | 745 | 746 | 747 | 742 | 746 | |||||||||||||||
Coupled Cluster | CCD | 740 | 740 | 744 | 745 | 762 | 761 | 745 | 768 | 749 | 748 | 751 | 744 | 750 | ||||||
CCSD | 745 | |||||||||||||||||||
CCSD(T) | 746 | 747 | 742 | 746 | ||||||||||||||||
CCSD(T)=FULL | 744 | |||||||||||||||||||
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 | 726 | 760 | 734 | 763 | 733 | 733 | 774 | ||
density functional | B3LYP | 725 | 748 | 733 | 753 | 732 | 733 | 758 | ||
PBEPBE | 749 | |||||||||
Moller Plesset perturbation | MP2 | 736 | 741 | 743 | 742 | 745 | 744 | 761 |