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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 13-Feb-2020 | /5/B5 B5 | Korkus Hamal, Ester | vasp; 5.3.3; 18Dez12 (build Sep 16 2013 14:52:01) complex | Geometry optimization | DFT | - | -278.96504371; eV | |||
 | 13-Feb-2020 | /5/C5 C5 | Korkus Hamal, Ester | vasp; 5.3.3; 18Dez12 (build Sep 16 2013 14:52:01) complex | Geometry optimization | DFT | - | -278.96504371; eV | |||
 | 13-Feb-2020 | /5/D5 D5 | Korkus Hamal, Ester | vasp; 5.3.3; 18Dez12 (build Sep 16 2013 14:52:01) complex | Geometry optimization | DFT | - | -283.13401859; eV | |||
 | 7-Dec-2021 | 50 | Laconsay, Croix | Gaussian; 09; AM64L-G09RevD.01 | Single point Structure | RM062X | 6-311+G(D,P) | - | |||
 | 2-Mar-2022 | 50-49-TSS-S | Laconsay, Croix | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | UwB97XD | 6-311++G(D,P) | - | |||
 | 2-Mar-2022 | 50-S | Laconsay, Croix | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | UwB97XD | 6-311++G(D,P) | - | |||
 | 7-Dec-2021 | 51 | Laconsay, Croix | Gaussian; 09; AM64L-G09RevD.01 | Single point Structure | RM062X | 6-311+G(D,P) | - | |||
 | 2-Mar-2022 | 51-52-TSS-S | Laconsay, Croix | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | UwB97XD | 6-311++G(D,P) | - | |||
 | 2-Mar-2022 | 51-S | Laconsay, Croix | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | UwB97XD | 6-311++G(D,P) | - | |||
 | 7-Dec-2021 | 52 | Laconsay, Croix | Gaussian; 09; AM64L-G09RevD.01 | Single point Structure | RM062X | 6-311+G(D,P) | - | |||
 | 2-Mar-2022 | 52-53-TSS-S | Laconsay, Croix | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | UwB97XD | 6-311++G(D,P) | - | |||
 | 2-Mar-2022 | 52-S | Laconsay, Croix | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | UwB97XD | 6-311++G(D,P) | - | |||
 | 7-Dec-2021 | 53 | Laconsay, Croix | Gaussian; 09; AM64L-G09RevD.01 | Single point Structure | RM062X | 6-311+G(D,P) | - | |||
 | 2-Mar-2022 | 53-45-TSS-S | Laconsay, Croix | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | UwB97XD | 6-311++G(D,P) | - | |||
 | 2-Mar-2022 | 53-S | Laconsay, Croix | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | UwB97XD | 6-311++G(D,P) | - | |||
 | 7-Dec-2021 | 54 | Laconsay, Croix | Gaussian; 09; AM64L-G09RevD.01 | Single point Structure | RM062X | 6-311+G(D,P) | - | |||
 | 7-Dec-2021 | 55 | Laconsay, Croix | Gaussian; 09; AM64L-G09RevD.01 | Single point Structure | RM062X | 6-311+G(D,P) | - | |||
 | 7-Dec-2021 | 56 | Laconsay, Croix | Gaussian; 09; AM64L-G09RevD.01 | Single point Structure | RM062X | 6-311+G(D,P) | - | |||
 | 7-Dec-2021 | 57 | Laconsay, Croix | Gaussian; 09; AM64L-G09RevD.01 | Single point Structure | RM062X | 6-311+G(D,P) | - | |||
 | 31-Mar-2023 | 57_DICHLORO_8_QUINOLINOL | Ieritano, Christian; Haack, Alexander | Orca; 5.0.2; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -1396.77973588; Eh |