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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 18-Mar-2022 | 2prima | Solé-Daura, Albert | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | UwB97XD | LANL2DZ 6-31G(D,P) GENECP | -1371.70834251; Eh | |||
 | 6-Nov-2023 | 2Rh-CeO2 | Wu, Tiantian | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jan 21 2021 12:14:13) complex | Geometry optimization | DFT | - | -434.42141085; eV | |||
| 6-Nov-2023 | 2Rh-CeO2_other_unstable_configuration_1 | Wu, Tiantian | vasp; 6.3.0; 20Jan22 (build Nov 15 2022 14:22:01) complex | N/A | DFT | - | -433.08424142; eV | |||
| 6-Nov-2023 | 2Rh-CeO2_other_unstable_configuration_2 | Wu, Tiantian | vasp; 6.3.0; 20Jan22 (build Nov 15 2022 14:22:01) complex | N/A | DFT | - | -431.75839859; eV | |||
| 6-Nov-2023 | 2Rh-CeO2_other_unstable_configuration_3 | Wu, Tiantian | vasp; 6.3.0; 20Jan22 (build Nov 15 2022 14:22:01) complex | N/A | DFT | - | -432.22550700; eV | |||
| 6-Nov-2023 | 2Rh-CeO2_other_unstable_configuration_4 | Wu, Tiantian | vasp; 6.3.0; 20Jan22 (build Nov 15 2022 14:22:01) complex | N/A | DFT | - | -432.87518813; eV | |||
| 6-Nov-2023 | 2Rh-CeO2_other_unstable_configuration_5 | Wu, Tiantian | vasp; 6.3.0; 20Jan22 (build Nov 15 2022 14:22:01) complex | N/A | DFT | - | -431.40506063; eV | |||
 | 11-Nov-2023 | 2VOinO_-MoO3 | Guan, Xiaoxi | vasp; 5.4.1; 24Jun15 (build Apr 25 2018 13:21:07) complex | Geometry optimization | DFT | - | -1902.25498725; eV | |||
| 8-Jun-2022 | /2x2 2x2-1L | Mu, Manting | Gaussian; 09; EM64L-G09RevA.02 | Geometry optimization Minimum | RwB97XD | 6-31G(D) 6-31G(D,P) GEN | -615.569511343; Eh | |||
| 8-Jun-2022 | /2x2 2x2-1L | Mu, Manting | Gaussian; 09; EM64L-G09RevA.02 | Geometry optimization Minimum | RwB97XD | 6-31G(D) 6-31G(D,P) GEN | -615.569511343; Eh | |||
| 8-Jun-2022 | /2x2 2x2-2L_AA | Mu, Manting | Gaussian; 09; EM64L-G09RevA.02 | Geometry optimization Minimum | RwB97XD | 6-31G(D) 6-31G(D,P) GEN | -1231.16773197; Eh | |||
| 8-Jun-2022 | /2x2 2x2-2L_AA | Mu, Manting | Gaussian; 09; EM64L-G09RevA.02 | Geometry optimization Minimum | RwB97XD | 6-31G(D) 6-31G(D,P) GEN | -1231.16773197; Eh | |||
| 8-Jun-2022 | /2x2 2x2-2L_AB | Mu, Manting | Gaussian; 09; EM64L-G09RevA.02 | Geometry optimization Minimum | RwB97XD | 6-31G(D) 6-31G(D,P) GEN | -1231.16760277; Eh | |||
| 8-Jun-2022 | /2x2 2x2-2L_AB | Mu, Manting | Gaussian; 09; EM64L-G09RevA.02 | Geometry optimization Minimum | RwB97XD | 6-31G(D) 6-31G(D,P) GEN | -1231.16760277; Eh | |||
| 6-Nov-2023 | 2Zn-CeO2 | Wu, Tiantian | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jan 21 2021 12:14:13) complex | Geometry optimization | DFT | - | -434.42141085; eV | |||
| 6-Nov-2023 | 2Zn-CeO2_other_unstable_configuration_1 | Wu, Tiantian | vasp; 6.3.0; 20Jan22 (build Nov 15 2022 14:22:01) complex | N/A | DFT | - | -424.95148192; eV | |||
| 6-Nov-2023 | 2Zn-CeO2_other_unstable_configuration_2 | Wu, Tiantian | vasp; 6.3.0; 20Jan22 (build Nov 15 2022 14:22:01) complex | N/A | DFT | - | -423.91714748; eV | |||
| 6-Nov-2023 | 2Zn-CeO2_other_unstable_configuration_3 | Wu, Tiantian | vasp; 6.3.0; 20Jan22 (build Nov 15 2022 14:22:01) complex | N/A | DFT | - | -424.91238373; eV | |||
| 6-Nov-2023 | 2Zn-CeO2_other_unstable_configuration_4 | Wu, Tiantian | vasp; 6.3.0; 20Jan22 (build Nov 15 2022 14:22:01) complex | N/A | DFT | - | -424.79288276; eV | |||
| 6-Nov-2023 | 2Zn-CeO2_other_unstable_configuration_5 | Wu, Tiantian | vasp; 6.3.0; 20Jan22 (build Nov 15 2022 14:22:01) complex | N/A | DFT | - | -424.05851172; eV |