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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 1-Jun-2022 | R | Laconsay, Croix | Gaussian; 16; AS64L-G16RevC.01 | Geometry optimization Minimum | - | DEF2SVP | -1176.06345630; Eh | |||
 | 28-Mar-2024 | R | Guo, Wentao | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | UM062X | 6-31G(D,P) | -772.420182355; Eh | |||
 | 22-Oct-2020 | R-1-prime-serine | Jamieson, Cooper | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RwB97XD | 6-31G(D) | -1595.09346800; Eh | |||
 | 23-Jul-2023 | r-In2O3-COOH | Chen, Xingzhu | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jan 05 2022 20:32:27) complex | Geometry optimization | DFT | - | -605.54896265; eV | |||
| 23-Jul-2023 | r-In2O3-OCHO | Chen, Xingzhu | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jan 05 2022 20:32:27) complex | Geometry optimization | DFT | - | -606.64527962; eV | |||
 | 28-Apr-2023 | R-Int-II_6 | Alegre Requena, Juan Vicente | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RwB97XD | 6-31+G(D,P) | -2631.71536663; Eh | |||
 | 28-Apr-2023 | R-Int-III_21 | Alegre Requena, Juan Vicente | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RwB97XD | 6-31+G(D,P) | -2631.71355332; Eh | |||
 | 28-Apr-2023 | R-Int-IV_2 | Alegre Requena, Juan Vicente | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RwB97XD | 6-31+G(D,P) | -2631.73486419; Eh | |||
 | 28-Apr-2023 | R-Product_g_(5ca) | Alegre Requena, Juan Vicente | Gaussian; 16; ES64L-G16RevB.01 | Geometry optimization Minimum | RwB97XD | 6-31+G(D,P) | -1174.66934015; Eh | |||
| 23-Jul-2023 | r-SnO2-COOH | Chen, Xingzhu | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jan 05 2022 20:32:27) complex | Geometry optimization | DFT | - | -875.89510156; eV | |||
| 23-Jul-2023 | r-SnO2-OCHO | Chen, Xingzhu | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jan 05 2022 20:32:27) complex | Geometry optimization | DFT | - | -876.96934854; eV | |||
 | 28-Apr-2023 | R-TS-I_24 | Alegre Requena, Juan Vicente | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RwB97XD | 6-31+G(D,P) | -2631.69661814; Eh | |||
 | 28-Apr-2023 | R-TS-II_60 | Alegre Requena, Juan Vicente | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RwB97XD | 6-31+G(D,P) | -2631.70740996; Eh | |||
 | 28-Apr-2023 | R-TS-III_56 | Alegre Requena, Juan Vicente | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RwB97XD | 6-31+G(D,P) | -2631.69433446; Eh | |||
 | 9-Jan-2021 | R1 | Kojasoy, Volga | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | UB3LYP | GENECP | - | |||
 | 9-Jan-2021 | R1-b | Kojasoy, Volga | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | UB3LYP | GENECP | - | |||
 | 9-Jan-2021 | R1-gas | Kojasoy, Volga | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | UB3LYP | GENECP | - | |||
 | 9-Jan-2021 | R10 | Kojasoy, Volga | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | UB3LYP | GENECP | - | |||
 | 9-Jan-2021 | R11 | Kojasoy, Volga | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | UB3LYP | GENECP | - | |||
 | 9-Jan-2021 | R2 | Kojasoy, Volga | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | UB3LYP | GENECP | - |