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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
3-Nov-2017 | Pd-TPP_TS3 | Fako, Edvin | vasp; 5.4.4; 19Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only | Geometry optimization | - | - | -436.92592053; eV | ||||
3-Nov-2017 | Ph-_B_-OH | Fako, Edvin | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only | Geometry optimization | - | - | -140.08042040; eV | ||||
3-Nov-2017 | Ph-_B_-OH_2_H2O | Fako, Edvin | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only | Geometry optimization | - | - | -170.03125961; eV | ||||
3-Nov-2017 | Pd-TPP_TS1 | Fako, Edvin | vasp; 5.4.4; 27Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only | Single point | - | - | -524.32077792; eV | ||||
3-Nov-2017 | Pd-TPP_a | Fako, Edvin | vasp; 5.4.4; 28Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only | Geometry optimization | - | - | -524.62983533; eV | ||||
3-Nov-2017 | Pd-TPP_z | Fako, Edvin | vasp; 5.4.4; 21Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only | Geometry optimization | - | - | -595.83806977; eV | ||||
3-Nov-2017 | Pd-TPP_y | Fako, Edvin | vasp; 5.4.4; 22Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only | Geometry optimization | - | - | -594.63499088; eV | ||||
3-Nov-2017 | Pd-atom_TS3 | Fako, Edvin | vasp; 5.4.4; 30Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only | Single point | - | - | -211.65617058; eV | ||||
3-Nov-2017 | Pd-atom_TS4 | Fako, Edvin | vasp; 5.4.4; 29Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only | Single point | - | - | -146.63695072; eV | ||||
3-Nov-2017 | Pd-TPP_A3 | Fako, Edvin | vasp; 5.4.4; 23Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only | Geometry optimization | - | - | -437.82065795; eV |
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