Browsing by Author Li, Hsien-Chin
Showing results 1 to 7 of 7
Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
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7-Jul-2023 | AgCu_NH2_ts_fr | Li, Hsien-Chin | vasp; 6.1.1; 19Jun20 (build Apr 08 2021 18:37:00) complex | Frequencies | DFT | - | -117.58039127; eV | ||||
7-Jul-2023 | AgCu_NOH_ts | Li, Hsien-Chin | vasp; 6.1.1; 19Jun20 (build Apr 08 2021 18:37:00) complex | Frequencies | DFT | - | -118.33162095; eV | ||||
7-Jul-2023 | AgCu_ts_fr | Li, Hsien-Chin | vasp; 6.1.1; 19Jun20 (build Apr 08 2021 18:37:00) complex | Frequencies | DFT | - | -117.58039127; eV | ||||
7-Jul-2023 | br2 | Li, Hsien-Chin | Gaussian; 16; ES64L-G16RevB.01 | Geometry optimization Minimum | RB3LYP | 6-31G(D,P) | -5143.40066966; Eh | ||||
7-Jul-2023 | feco4 | Li, Hsien-Chin | Gaussian; 16; ES64L-G16RevB.01 | Geometry optimization Minimum | RB3LYP | DEF2SVP | -1716.55229955; Eh | ||||
7-Jul-2023 | feco5 | Li, Hsien-Chin | Gaussian; 16; ES64L-G16RevB.01 | Geometry optimization Minimum | RB3LYP | DEF2SVP | -1829.87902685; Eh | ||||
7-Jul-2023 | hbr | Li, Hsien-Chin | Gaussian; 16; ES64L-G16RevB.01 | Geometry optimization Minimum | RB3LYP | 6-31G(D,P) | -2572.30919270; Eh |