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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 15-Mar-2021 | /011_vacancies 10 | Nikačević, Pavle | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -1037.73425688; eV | |||
 | 15-Mar-2021 | /011_vacancies 11 | Nikačević, Pavle | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -1037.79255967; eV | |||
 | 15-Mar-2021 | /011_vacancies 2 | Nikačević, Pavle | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -1038.08784720; eV | |||
 | 15-Mar-2021 | /011_vacancies 4 | Nikačević, Pavle | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -1037.93781860; eV | |||
 | 15-Mar-2021 | /011_vacancies 6 | Nikačević, Pavle | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -1037.71584649; eV | |||
 | 15-Mar-2021 | /011_vacancies 9 | Nikačević, Pavle | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -1037.88257214; eV | |||
 | 15-Mar-2021 | /011_vacancies doubly-split_s2 | Nikačević, Pavle | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -1038.13596846; eV | |||
 | 15-Mar-2021 | /011_vacancies s1 | Nikačević, Pavle | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -1038.72916564; eV | |||
 | 15-Mar-2021 | /011_vacancies s2 | Nikačević, Pavle | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -1038.49724059; eV | |||
 | 28-Apr-2023 | 01_TS12_Ni | Sciortino, Giuseppe | Gaussian; 16; ES64L-G16RevB.01 | Single point Structure | RB3LYP | 6-31G(D,P) SDD GEN | -3200.72244003; Eh | |||
 | 25-Dec-2023 | 02-TS12_1Ph_proAz-TS-F-bk | Sciortino, Giuseppe | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | UB3LYP | LANL2DZ 6-31G(D,P) GEN | -2271.86024937; Eh | |||
 | 28-Apr-2023 | 02_Int2_Ni | Sciortino, Giuseppe | Gaussian; 16; ES64L-G16RevB.01 | Geometry optimization Minimum | RB3LYP | 6-31G(D,P) SDD GEN | -3200.75294076; Eh | |||
 | 25-Dec-2023 | 03-TS12_1Ph_proAz-TS-F | Sciortino, Giuseppe | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | UB3LYP | LANL2DZ 6-31G(D,P) GEN | -2271.85192885; Eh | |||
 | 28-Apr-2023 | 03_Int2i_Ni | Sciortino, Giuseppe | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | 6-31G(D,P) SDD GEN | -3200.74466674; Eh | |||
 | 25-Dec-2023 | 04-TS12_1Ph_proAz-TS-F-fw | Sciortino, Giuseppe | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | UB3LYP | LANL2DZ 6-31G(D,P) GEN | -2271.88877135; Eh | |||
 | 28-Apr-2023 | 04_TS23i_Ni | Sciortino, Giuseppe | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RB3LYP | 6-31G(D,P) SDD GEN | -3200.73756127; Eh | |||
 | 25-Dec-2023 | 05-TS12_1Ph_proAz-TS-F-fw_singlet_Int3-C2 | Sciortino, Giuseppe | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | LANL2DZ 6-31G(D,P) GENECP | -2271.91412548; Eh | |||
 | 28-Apr-2023 | 05_Int3i_Ni | Sciortino, Giuseppe | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | 6-31G(D,P) SDD GEN | -3012.14408341; Eh | |||
 | 25-Dec-2023 | 06-MECP_Az_1Ph_singlet-freq | Sciortino, Giuseppe | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RB3LYP | LANL2DZ 6-31G(D,P) GENECP | -2271.87343686; Eh | |||
 | 28-Apr-2023 | 06_Int1-C_Cu | Sciortino, Giuseppe | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | 6-31G(D,P) SDD GEN | -3084.08953117; Eh |