Chenlin's 1st project
DOI: 10.14469/hpc/12674 Metadata
Created: 2023-06-12 16:26
Last modified: 2023-07-26 13:32
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Portal project
Members
| DOI | Description |
|---|---|
| 10.14469/hpc/12675 | Carbocation 3, no rotation and Cl atom, as a control group |
| 10.14469/hpc/12677 | Carbocation 3 with 90 rotation |
| 10.14469/hpc/12678 | Carbocation 3 with Cl atom away from the H atom attached to +ve carbon |
| 10.14469/hpc/12679 | Carbocation 3 with Cl atom away from the H atom attached to +ve carbon |
| 10.14469/hpc/12691 | Carbocation 3 with Cl atom close to the H atom attached to +ve carbon |
| 10.14469/hpc/12692 | Carbocation 3 with 90 degree rotation and Cl atom close to the H atom attached to +ve carbon |
| 10.14469/hpc/12718 | Re-run of Cheryl's phenyl cyclopropylidene input file with chloroform as solvent |
| 10.14469/hpc/12719 | Re-run of Cheryl's cyclopropyl phenyl cation input file but with chloroform as solvent |
| 10.14469/hpc/12725 | Re-run of Cheryl's MCP cation and Cl ion pair input file with chloroform as solvent |
| 10.14469/hpc/12732 | HCl as ion pair |
| 10.14469/hpc/12733 | Parent phenyl MCP |
| 10.14469/hpc/12738 | MCP with its cation and Cl close to cation |
| 10.14469/hpc/12760 | MCP with its cation and Cl away from cation |
| 10.14469/hpc/12761 | MCP with its cation and Cl close to MCP |
| 10.14469/hpc/12762 | MCP with its cation and Cl away from MCP |
| 10.14469/hpc/12763 | MCP with its cation and Cl in between phenyl rings |
| 10.14469/hpc/12769 | MCP with its cation and Cl paired up as energy minimum |
| 10.14469/hpc/12775 | MCP with its cation and Cl paired up as energy minimum |
| 10.14469/hpc/12776 | 2 MCPs with 1 HCl away from them |
| 10.14469/hpc/12777 | 2 MCPs with 1 HCl in between H attached to allylic carbon |
| 10.14469/hpc/12778 | 2 MCPs with 1 HCl close to the 'allylic' carbon |
| 10.14469/hpc/12779 | Parent phenyl MCP |
| 10.14469/hpc/12780 | HCl as ion pair |
| 10.14469/hpc/12781 | HCl as ion pair (E(RB3LYP)=-460.83866Hartree) |
| 10.14469/hpc/12784 | Parent phenyl MCP (E(RB3LYP)=-387.20643Hartree) |
| 10.14469/hpc/12815 | Carbocation 3 with Cl atom close to the H atom attached to +ve carbon in triplet z |
| 10.14469/hpc/12816 | Carbocation 3 with Cl atom close to the H atom attached to +ve carbon (Def2-TZVPP) |
| 10.14469/hpc/12817 | HCl (def2tzvpp) |
| 10.14469/hpc/12818 | Parent phenyl MCP (def2tzvpp) |
| 10.14469/hpc/12820 | 2 MCPs with 1 HCl close to the 'allylic' carbon (def2tzvpp) |
| 10.14469/hpc/12821 | 2 MCPs with 1 HCl close to the 'allylic' carbon (triplet z) |
| 10.14469/hpc/12822 | Parent phenyl MCP (triplet z) |
| 10.14469/hpc/12823 | Parent phenyl MCP (def2svp) |
| 10.14469/hpc/12826 | MCP with its cation and Cl paired up as energy minimum (def2tzvpp) |
| 10.14469/hpc/12827 | MCP with its cation and Cl paired up as energy minimum (triplet z) |
| 10.14469/hpc/12864 | p-Bromo-MCP(Def2-tzvpp) |
| 10.14469/hpc/12865 | p-Bromo-MCP, Cl ion pair (Def2-tzvpp) |
| 10.14469/hpc/12866 | p-CF3-MCP(Def2-tzvpp) |
| 10.14469/hpc/12867 | p-CF3-MCP, Cl ion pair (Def2-tzvpp) |
| 10.14469/hpc/12868 | p-CH3-MCP(Def2-tzvpp) |
| 10.14469/hpc/12869 | p-CH3-MCP, Cl ion pair (Def2-tzvpp) |
| 10.14469/hpc/12870 | p-chloro-MCP(Def2-tzvpp) |
| 10.14469/hpc/12871 | p-chloro-MCP, Cl ion pair (Def2-tzvpp) |
| 10.14469/hpc/12872 | p-fluoro-MCP(Def2-tzvpp) |
| 10.14469/hpc/12873 | p-fluoro-MCP, Cl ion pair (Def2-tzvpp) |
| 10.14469/hpc/12874 | p-nitro-MCP(Def2-tzvpp) |
| 10.14469/hpc/12875 | p-nitro-MCP, Cl ion pair (Def2-tzvpp) |
| 10.14469/hpc/12876 | p-OMe-MCP(Def2-tzvpp) |
| 10.14469/hpc/12877 | p-OMe-MCP, Cl ion pair(Def2-tzvpp) |
| 10.14469/hpc/12878 | p-NMe2-MCP(Def2-tzvpp) |
| 10.14469/hpc/12879 | p-NMe2-MCP, Cl ion pair (Def2-tzvpp) |
| 10.14469/hpc/12880 | p-isopropyl-MCP(Def2-tzvpp) |
| 10.14469/hpc/12881 | p-isopropyl-MCP, Cl ion pair (Def2-tzvpp) |
| 10.14469/hpc/12884 | 3-CH3-MCP-1 |
| 10.14469/hpc/12885 | 3-CH3-MCP-Cl-1 |
| 10.14469/hpc/12886 | 3-CH3-MCP-2 |
| 10.14469/hpc/12887 | 3-CH3-MCP-Cl-2 |
| 10.14469/hpc/12888 | p-NMe2-MCP, Cl ion pair (Def2-tzvpp) |
| 10.14469/hpc/12889 | 2-CH3-MCP-1 |
| 10.14469/hpc/12890 | 2-CH3-MCP-Cl-1 |
| 10.14469/hpc/12891 | 2-CH3-MCP-2 |
| 10.14469/hpc/12892 | 2-CH3-MCP-Cl-2 |
| 10.14469/hpc/12893 | 3-Br-MCP-1 |
| 10.14469/hpc/12894 | 3-Br-MCP-Cl-1 |
| 10.14469/hpc/12895 | 3-Br-MCP-2 |
| 10.14469/hpc/12896 | 3-Br-MCP-Cl-2 |
| 10.14469/hpc/12897 | 3-iPr-MCP-1 |
| 10.14469/hpc/12898 | 3-iPr-MCP-Cl-1 |
| 10.14469/hpc/12899 | 3-iPr-MCP-2 |
| 10.14469/hpc/12900 | 3-iPr-MCP-Cl-2 |
| 10.14469/hpc/12904 | 4-NMe2-MCP-Cl |
| 10.14469/hpc/12905 | 4-NHMe2-MCP-cation-Cl |
| 10.14469/hpc/12906 | p-NHMe2-MCP-cation (Def2-tzvpp) |
| 10.14469/hpc/12924 | p-Ph-MCP (Def2-tzvpp) |
| 10.14469/hpc/12925 | p-Ph-MCP, Cl ion pair (Def2-tzvpp) |