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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
4-Mar-2020 | /singlet_triplet_mechanism/1ts_h2 1ts_h2 | Petrus, Enric | ADF; 2016 | Transition state | PBE | TZP | - | ||||
4-Mar-2020 | /singlet_triplet_mechanism/cp/triplet triplet | Petrus, Enric | ADF; 2019 | Single point | PBE | TZP | - | ||||
4-Mar-2020 | /singlet_triplet_mechanism/cp/singlet singlet | Petrus, Enric | ADF; 2019 | Single point | PBE | TZP | - | ||||
6-Mar-2018 | AuCl_epo2 | Fako, Edvin | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Nov 14 2017 10:53:45) complex | Geometry optimization | PBE | - | -2019.90289097; eV | ||||
6-Mar-2018 | AuCl_din3 | Fako, Edvin | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Nov 14 2017 10:53:45) complex | Geometry optimization | PBE | - | -1996.44425136; eV | ||||
6-Mar-2018 | Au_rol1_din2 | Fako, Edvin | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Nov 14 2017 10:53:45) complex | Geometry optimization | PBE | - | -1989.99244338; eV | ||||
6-Mar-2018 | AuCl_din4 | Fako, Edvin | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Nov 14 2017 10:53:45) complex | Geometry optimization | PBE | - | -1986.21285521; eV | ||||
6-Mar-2018 | AuCl_epo | Fako, Edvin | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Nov 14 2017 10:53:45) complex | Geometry optimization | PBE | - | -2015.56841988; eV | ||||
6-Mar-2018 | AuCl_gra | Fako, Edvin | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Nov 14 2017 10:53:45) complex | Geometry optimization | PBE | - | -2008.81196276; eV | ||||
6-Mar-2018 | Au_rol3 | Fako, Edvin | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Nov 14 2017 10:53:45) complex | Geometry optimization | PBE | - | -1969.07095282; eV |
Results 221-230 of 1546 (Search time: 0.002 seconds).