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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 24-Jul-2020 | MoO3_3H2O | Petrus, Enric | ADF; 2019 | Geometry optimization | PBE | TZP | - | |||
 | 11-Feb-2022 | TpBr3Cu_v2_SP | Pérez-Soto, Raúl | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | DEF2TZVP DEF2QZVP GEN | -25505.5696124; Eh | |||
 | 30-May-2023 | TSint3b-4b | Martí Zaragoza, Àlex | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RB3LYP | 6-31G* SDD GENECP | -7549.57916609; Eh | |||
 | 30-Sep-2021 | /Water/TS_water ch3ooh-oh-ts_6311+Gd | Morán, Lucía | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization TS | RB3LYP | 6-311+G(D) | -266.849277840; Eh | |||
 | 10-May-2016 | /full_capsule_optimisations C70_AASB | Serapian, Stefano | ADF; 2013; 01 | Geometry optimization | DFT | TZP | -82.27414604; Eh | |||
 | 10-May-2016 | /full_capsule_optimisations C90_ABSA | Serapian, Stefano | ADF; 2013; 01 | Geometry optimization | DFT | TZP | -88.90410014; Eh | |||
 | 2-Aug-2018 | MDsnap_trimer2_3360 | Fako, Edvin | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -2221.09497865; eV | |||
 | 10-May-2016 | /single_point_half_capsules C60_AAAA_half2 | Serapian, Stefano | ADF; 2013; 01 | Single point | DFT | TZP | - | |||
 | 10-May-2016 | /single_point_half_capsules C70_ABSA_half1 | Serapian, Stefano | ADF; 2013; 01 | Single point | DFT | TZP | - | |||
 | 24-Jul-2020 | MoO4 | Petrus, Enric | ADF; 2019 | Geometry optimization | PBE | TZP | - |
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