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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
2-Aug-2018 | MDsnap_trimer1_1760 | Fako, Edvin | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -2221.04392303; eV | ||||
2-Aug-2018 | MDsnap_trimer3_2900 | Fako, Edvin | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -2224.02044950; eV | ||||
2-Aug-2018 | MDsnap_trimer2_2160 | Fako, Edvin | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -2221.28659092; eV | ||||
2-Aug-2018 | MDsnap_trimer2_880 | Fako, Edvin | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -2224.08297466; eV | ||||
2-Aug-2018 | MDsnap_trimer1_300 | Fako, Edvin | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -2221.55981018; eV | ||||
19-Jan-2022 | /benchmark-defects-OH 4OH-doped-Ni(100)-3x3-CH-C(CH3)2 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -458.22113722; eV | ||||
30-Sep-2021 | /DCM/adducts_DCM/add_ch3oTs ch3oTs-sch2ch3_6311+Gd_ch2cl2_1 | Morán, Lucía | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | 6-311+G(D) | -1412.45166721; Eh | ||||
30-Sep-2021 | /DCM/adducts_DCM/add_ch3oTs ch3Ts-och2ch3_6311+Gd_ch2cl2_1 | Morán, Lucía | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | 6-311+G(D) | -1089.44044753; Eh | ||||
30-Sep-2021 | /DCM/adducts_DCM/add_ch3oTs ch3oTs-sch3_6311+Gd_ch2cl2-1 | Morán, Lucía | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | 6-311+G(D) | -1373.12397466; Eh | ||||
30-Sep-2021 | /DCM/adducts_DCM/add_ch3oTs ch3oTs-c6h5_6311+Gd_ch2cl2 | Morán, Lucía | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | 6-311+G(D) | -1166.61767904; Eh |
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