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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 30-Jun-2023 | Ni-3xN6-Pd-4xN6-4.31_03 | Ruiz, Andrea | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -1970.51010256; eV | |||
 | 30-Jun-2023 | Ni-3xN6-Pd-4xN6-4.65_04 | Ruiz, Andrea | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -1971.25920693; eV | |||
 | 30-Jun-2023 | Ni-3xN6-Pd-4xN6-4.97_05 | Ruiz, Andrea | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -1971.14736651; eV | |||
 | 30-Jun-2023 | Ni-3xN6-Pd-4xN6-4.97_06 | Ruiz, Andrea | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -1971.45233768; eV | |||
 | 30-Jun-2023 | Ni-3xN6-Pd-4xN6-5.54_07 | Ruiz, Andrea | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -1970.93765743; eV | |||
 | 30-Jun-2023 | Ni-3xN6-Pd-4xN6-5.81_08 | Ruiz, Andrea | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -1970.83217651; eV | |||
 | 30-Jun-2023 | Ni-3xN6-Pd-4xN6-6.06_09 | Ruiz, Andrea | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -1971.02177271; eV | |||
 | 30-Jun-2023 | Ni-3xN6-Pd-4xN6-6.31_10 | Ruiz, Andrea | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -1971.17136876; eV | |||
 | 30-Jun-2023 | Ni-3xN6-Pd-4xN6-6.77_11 | Ruiz, Andrea | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -1971.20148814; eV | |||
 | 30-Jun-2023 | Ni-3xN6-Pd-4xN6-6.77_12 | Ruiz, Andrea | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -1971.02847185; eV | |||
 | 30-Jun-2023 | Ni-3xN6-Pd-4xN6-6.99_13 | Ruiz, Andrea | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -1970.98621441; eV | |||
 | 30-Jun-2023 | Ni-3xN6-Pd-4xN6-7.20_14 | Ruiz, Andrea | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -1971.09281909; eV | |||
 | 30-Jun-2023 | Ni-3xN6-Pd-4xN6-7.41_15 | Ruiz, Andrea | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -1971.23070480; eV | |||
 | 30-Jun-2023 | Ni-3xN6-Pd-4xN6-7.81_16 | Ruiz, Andrea | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -1970.78304870; eV | |||
 | 30-Jun-2023 | Ni-3xN6-Pd-4xN6-8.00_17 | Ruiz, Andrea | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -1970.92809731; eV | |||
 | 30-Jun-2023 | Ni-3xN6-Pd-4xN6-8.18_18 | Ruiz, Andrea | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -1971.02776087; eV | |||
 | 30-Jun-2023 | Ni-3xN6-Pd-4xN6-8.18_19 | Ruiz, Andrea | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -1971.13934064; eV | |||
 | 30-Jun-2023 | Ni-3xN6-Pd-4xN6-8.37_20 | Ruiz, Andrea | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -1970.98563976; eV | |||
 | 30-Jun-2023 | Ni-3xN6-Pd-4xN6-8.72_21 | Ruiz, Andrea | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -1971.12903602; eV | |||
 | 30-Jun-2023 | Ni-3xN6-Pd-4xN6-8.89_22 | Ruiz, Andrea | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -1971.04512890; eV |