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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 18-Feb-2021 | /p_Isopropyltoluene TS_Peroxo_Break | Garay Ruiz, Diego | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RwB97XD | 6-311G(D,P) | -670.347281924; Eh | |||
 | 18-Feb-2021 | /p_Isopropyltoluene TS_Decomp | Garay Ruiz, Diego | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RwB97XD | 6-311G(D,P) | -670.505676931; Eh | |||
 | 30-Sep-2021 | /DCM/adducts_DCM/add_ch3sch3 ch3sch3-cf3_6311+Gd | Morán, Lucía | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | 6-311+G(D) | -815.897487317; Eh | |||
 | 30-Sep-2021 | /DCM/adducts_DCM/add_ch3sch3 ch3sch3-i_6311+Gd | Morán, Lucía | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | 6-311+G* GENECP | -489.638131010; Eh | |||
 | 28-Sep-2022 | /FG_dataset/aromatics/rh/111 rh-45N1-b | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -397.67484026; eV | |||
 | 29-Jun-2020 | i211101 | García Muelas, Rodrigo | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -153.94204409; eV | |||
 | 5-May-2020 | 6L-red-COOH-site-17 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:31:20) gamma-only | Geometry optimization | DFT | - | -1855.61720809; eV | |||
 | 5-May-2020 | 6L-red-COOH-site-16 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:31:20) gamma-only | Geometry optimization | DFT | - | -1855.70805172; eV | |||
 | 18-Feb-2021 | /Pyridine TS_Peroxo_Break | Garay Ruiz, Diego | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RwB97XD | 6-311G(D,P) | -670.360167623; Eh | |||
 | 18-Feb-2021 | /p_Isopropyltoluene CO2 | Garay Ruiz, Diego | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RwB97XD | 6-311G(D,P) | -188.576847533; Eh |
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