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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 8-Oct-2019 | /Racemization/Al_Cat/From6RingTo5/Al_Cat/No_CO2/FC_H FC_H | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RwB97XD | 6-311G(D,P) | -2026.94080460; Eh | |||
| 8-Oct-2019 | /Racemization/Al_Cat/From6RingTo5/Al_Cat/No_CO2/Scan Scan | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RwB97XD | 6-31G(D) | -2026.49527700; Eh | |||
| 8-Oct-2019 | /Racemization/Al_Cat/From6RingTo5/Product_5 Product_5 | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RwB97XD | 6-311G(D,P) | -456.932272340; Eh | |||
 | 30-Jun-2020 | i342104 | García Muelas, Rodrigo | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -181.21478185; eV | |||
 | 30-Jun-2020 | i34110f | García Muelas, Rodrigo | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -172.41586837; eV | |||
 | 30-Jun-2020 | i341201 | García Muelas, Rodrigo | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -173.16841924; eV | |||
 | 30-Jun-2020 | i341105 | García Muelas, Rodrigo | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -173.30885839; eV | |||
 | 30-Sep-2021 | /Water/TS_water ch3nch33-nch33_6311+Gd | Morán, Lucía | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | 6-311+G(D) | -388.844863272; Eh | |||
 | 30-Sep-2021 | /Water/TS_water ch3nh2-i-ts_6311+Gd-1 | Morán, Lucía | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization TS | RB3LYP | 6-311+G* GENECP | -107.353382266; Eh | |||
 | 4-Dec-2019 | 7TS_(TS7-8) | Ortuño, Manuel | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RM062X | 6-31G** 6-31+G* GEN | -1804.50263203; Eh |
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