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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
26-Mar-2018 | C-5x5-2P_(C) | Ortuño, Manuel | vasp; 5.3.5; 31Mar14 (build May 07 2014 16:01:45) complex | Single point | PBE | - | -982.80572888; eV | ||||
16-May-2018 | HH_b1_ts | Fako, Edvin | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | PBE | - | -2001.40123003; eV | ||||
16-May-2018 | MECH_TS3 | Fako, Edvin | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | PBE | - | -2073.27662433; eV | ||||
16-May-2018 | MECH_TS4 | Fako, Edvin | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | PBE | - | -2075.02729776; eV | ||||
16-May-2018 | HH_a6_ts | Fako, Edvin | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | PBE | - | -1988.82803069; eV | ||||
27-Jun-2018 | pristine-HSE | Ortuño, Manuel | vasp; 5.3.5; 31Mar14 (build Jul 4 2017 09:52:38) complex | Single point | PBE | - | -5210.28645131; eV | ||||
26-Jun-2020 | c5 | Chuong Nguyën, Huu | QuantumEspresso; 6.2; 13949:13950 | Single point | PBE | Ultrasoft | -193695.720482; eV |
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