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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 21-Oct-2021 | 44rd | Mates Torres, Eric | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 18 2020 15:29:06) complex | Geometry optimization | DFT | - | -159.16569674; eV | |||
 | 7-Dec-2021 | 45 | Laconsay, Croix | Gaussian; 09; AM64L-G09RevD.01 | Single point Structure | RM062X | 6-311+G(D,P) | - | |||
 | 2-Mar-2022 | 45-S | Laconsay, Croix | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | UwB97XD | 6-311++G(D,P) | - | |||
 | 7-Dec-2021 | 46 | Laconsay, Croix | Gaussian; 09; AM64L-G09RevD.01 | Single point Structure | RM062X | 6-311+G(D,P) | - | |||
 | 12-Aug-2023 | 46 | Wang-Yeuk, Kong | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RwB97XD | DEF2SVP | -974.189161211; Eh | |||
 | 2-Mar-2022 | 46-S | Laconsay, Croix | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | UwB97XD | 6-311++G(D,P) | - | |||
 | 2-Mar-2022 | 46-T | Laconsay, Croix | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | UwB97XD | 6-311++G(D,P) | - | |||
 | 7-Dec-2021 | 47 | Laconsay, Croix | Gaussian; 09; AM64L-G09RevD.01 | Single point Structure | RM062X | 6-311+G(D,P) | - | |||
 | 2-Mar-2022 | 47-44-TSS | Laconsay, Croix | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | RwB97XD | 6-311++G(D,P) | - | |||
 | 2-Mar-2022 | 47-51-TSS-S | Laconsay, Croix | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | UwB97XD | 6-311++G(D,P) | - | |||
 | 2-Mar-2022 | 47-S | Laconsay, Croix | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | UwB97XD | 6-311++G(D,P) | - | |||
 | 2-Mar-2022 | 47-T | Laconsay, Croix | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | UwB97XD | 6-311++G(D,P) | - | |||
 | 7-Dec-2021 | 48 | Laconsay, Croix | Gaussian; 09; AM64L-G09RevD.01 | Single point Structure | RM062X | 6-311+G(D,P) | - | |||
 | 2-Mar-2022 | 48-TSS-S | Laconsay, Croix | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | UwB97XD | 6-311++G(D,P) | - | |||
 | 2-Mar-2022 | 48-TSS-T | Laconsay, Croix | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | UwB97XD | 6-311++G(D,P) | - | |||
 | 7-Dec-2021 | 49 | Laconsay, Croix | Gaussian; 09; AM64L-G09RevD.01 | Single point Structure | RM062X | 6-311+G(D,P) | - | |||
 | 2-Mar-2022 | 49-S | Laconsay, Croix | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | UwB97XD | 6-311++G(D,P) | - | |||
 | 2-Mar-2022 | 49-T | Laconsay, Croix | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | UwB97XD | 6-311++G(D,P) | - | |||
 | 10-Sep-2019 | 4_ads-b_b_b_b-1 | Mates Torres, Eric | vasp; 5.4.1; 24Jun15 (build Jun 13 2018 12:02:29) complex | Geometry optimization | DFT | - | -510.82814059; eV | |||
 | 10-Sep-2019 | 4_ads-b_b_b_b-2 | Mates Torres, Eric | vasp; 5.4.1; 24Jun15 (build Jun 13 2018 12:02:29) complex | Geometry optimization | DFT | - | -510.77235853; eV |