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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 18-Mar-2024 | /Au25_clusters/Reactivity_Au25-charged Au24Cus_SH-SH_CO2_charged | Ibáñez-Alé, Enric | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 02 2020 11:25:42) gamma-only | Single point | DFT | - | -512.12198546; eV | |||
| 18-Mar-2024 | /Au25_clusters/Reactivity_Au25-charged Au24Cus_SH-SH_CO_charged | Ibáñez-Alé, Enric | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 02 2020 11:25:42) gamma-only | Single point | DFT | - | -504.84692495; eV | |||
| 18-Mar-2024 | /Au25_clusters/Reactivity_Au25-charged Au24Cus_SH-SH_COOH_charged | Ibáñez-Alé, Enric | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 02 2020 11:25:42) gamma-only | Geometry optimization | DFT | - | -516.13979649; eV | |||
| 18-Mar-2024 | /Au25_clusters/Reactivity_Au25-charged Au24Cus_SH-SH_H_charged | Ibáñez-Alé, Enric | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 02 2020 11:25:42) gamma-only | Geometry optimization | DFT | - | -492.90501032; eV | |||
| 18-Mar-2024 | /Au25_clusters/Reactivity_Au25-charged Au24Cus_SR-SH_CO2_charged | Ibáñez-Alé, Enric | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 02 2020 11:25:42) gamma-only | Single point | DFT | - | -528.67361828; eV | |||
| 18-Mar-2024 | /Au25_clusters/Reactivity_Au25-charged Au24Cus_SR-SH_CO_charged | Ibáñez-Alé, Enric | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 02 2020 11:25:42) gamma-only | Geometry optimization | DFT | - | -522.21256987; eV | |||
| 18-Mar-2024 | /Au25_clusters/Reactivity_Au25-charged Au24Cus_SR-SH_COOH_charged | Ibáñez-Alé, Enric | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 02 2020 11:25:42) gamma-only | Geometry optimization | DFT | - | -532.67125290; eV | |||
| 18-Mar-2024 | /Au25_clusters/Reactivity_Au25-charged Au24Cus_SR-SH_H_charged | Ibáñez-Alé, Enric | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 02 2020 11:25:42) gamma-only | Geometry optimization | DFT | - | -509.39099060; eV | |||
 | 15-Nov-2021 | Au_111 | Chuong Nguyën, Huu | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jan 31 2018 20:07:36) complex | Single point | DFT | - | - | |||
 | 18-Sep-2019 | Au_atom | Fako, Edvin | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only | Single point | DFT | - | -0.18658681; eV | |||
 | 28-Mar-2019 | Au_bulk | Morales-Vidal, Jordi | vasp; 5.3.5; 31Mar14 (build May 07 2014 16:01:45) complex | Geometry optimization | DFT | - | -15.48154533; eV | |||
 | 16-Oct-2020 | /Au_Ch 2b | Armengol i Relats, Helena | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | GENECP | - | |||
 | 16-Oct-2020 | /Au_Ch 7d | Armengol i Relats, Helena | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | GENECP | - | |||
 | 16-Oct-2020 | /Au_Ch 7d' | Armengol i Relats, Helena | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | GENECP | - | |||
 | 16-Oct-2020 | /Au_Ch 7d'' | Armengol i Relats, Helena | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | GENECP | - | |||
 | 16-Oct-2020 | /Au_Ch 8d | Armengol i Relats, Helena | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | GENECP | - | |||
 | 16-Oct-2020 | /Au_Ch 8d' | Armengol i Relats, Helena | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | GENECP | - | |||
 | 16-Oct-2020 | /Au_Ch Ch_Au | Armengol i Relats, Helena | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | GENECP | - | |||
 | 16-Oct-2020 | /Au_Ch F-TSXIVa-XVa | Armengol i Relats, Helena | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | GENECP | - | |||
 | 16-Oct-2020 | /Au_Ch TS8d'-7d' | Armengol i Relats, Helena | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | GENECP | - |