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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 23-Feb-2021 | naked_trimer_C2H4-H2-hydride | Ruiz, Andrea | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -1962.53937579; eV | |||
 | 23-Feb-2021 | naked_trimer_C2H4-H2 | Ruiz, Andrea | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -1954.73857969; eV | |||
 | 23-Feb-2021 | naked_SAC_H2-hydride | Ruiz, Andrea | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only | Geometry optimization | DFT | - | -1913.35371215; eV | |||
 | 23-Feb-2021 | naked_trimer_C2H4 | Ruiz, Andrea | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -1954.73857969; eV | |||
 | 23-Feb-2021 | naked_trimer_H2-sigma | Ruiz, Andrea | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -1927.65666139; eV | |||
 | 23-Feb-2021 | naked_trimer_C2H2 | Ruiz, Andrea | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -1953.82541835; eV | |||
 | 23-Feb-2021 | naked_SAC_H2-sigma | Ruiz, Andrea | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -1913.87859255; eV | |||
 | 23-Feb-2021 | naked_SAC_C2H6 | Ruiz, Andrea | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -1948.43963988; eV | |||
 | 23-Feb-2021 | naked_SAC_C2H4 | Ruiz, Andrea | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -1940.22536011; eV | |||
 | 23-Feb-2021 | Fe-s_2CO-C2H4-H-Hsc | Ruiz, Andrea | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -1979.63184883; eV |
Results 31-40 of 58 (Search time: 0.001 seconds).