Browsing by Title
Showing results 1 to 20 of 2445
next >
| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 23-Apr-2026 | 00-TpBr3CuNCMe | Sciortino, Giuseppe | Gaussian; 16; ES64L-G16RevB.01 | Single point Structure | B3LYP | SDD 6-31G(D,P) GEN | -24169.8474843; Eh | |||
 | 23-Apr-2026 | 01-TpMsCuMAC | Sciortino, Giuseppe | Gaussian; 16; ES64L-G16RevB.01 | Single point Structure | B3LYP | SDD 6-31G(D,P) GEN | -2198.93422764; Eh | |||
 | 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 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 | |||
 | 23-Apr-2026 | 02-TrMt-I1 | Sciortino, Giuseppe | Gaussian; 16; ES64L-G16RevB.01 | Geometry optimization Minimum | B3LYP | SDD 6-31G(D,P) GEN | -26368.8072823; Eh | |||
 | 23-Apr-2026 | 03-TrMt-TS_1-2 | Sciortino, Giuseppe | Gaussian; 16; ES64L-G16RevB.01 | Single point Structure | B3LYP | SDD 6-31G(D,P) GEN | -26368.7963760; Eh | |||
 | 23-Apr-2026 | 04-TrMt-I2 | Sciortino, Giuseppe | Gaussian; 16; ES64L-G16RevB.01 | Single point Structure | B3LYP | SDD 6-31G(D,P) GEN | -26368.8066787; Eh | |||
 | 23-Apr-2026 | 05-TrMt-I3 | Sciortino, Giuseppe | Gaussian; 16; ES64L-G16RevC.02 | Geometry optimization Minimum | B3LYP | SDD 6-31G(D,P) GEN | -26368.8184852; Eh | |||
 | 23-Apr-2026 | 06-TrMt-TS_3-4 | Sciortino, Giuseppe | Gaussian; 16; ES64L-G16RevC.02 | Single point Structure | B3LYP | SDD 6-31G(D,P) GEN | -26368.8064909; Eh | |||
 | 23-Apr-2026 | 07-TrMt-I4 | Sciortino, Giuseppe | Gaussian; 16; ES64L-G16RevC.02 | Geometry optimization Minimum | B3LYP | SDD 6-31G(D,P) GEN | -26368.8079005; Eh | |||
 | 23-Apr-2026 | 09-TrMt-I5 | Sciortino, Giuseppe | Gaussian; 16; ES64L-G16RevC.02 | Single point Structure | B3LYP | SDD 6-31G(D,P) GEN | -26368.7955184; Eh | |||
 | 29-Sep-2017 | 1 | Fernández, Víctor | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RwB97XD | 6-31+g(d) | -440.126977109; Eh | |||
 | 23-Apr-2026 | 10-TrMt-I6 | Sciortino, Giuseppe | Gaussian; 16; ES64L-G16RevC.02 | Geometry optimization Minimum | B3LYP | SDD 6-31G(D,P) GEN | -26368.8138617; Eh | |||
 | 23-Apr-2026 | 11-TpMsCuMAC-NCMe | Sciortino, Giuseppe | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | B3LYP | SDD 6-31G(D,P) GEN | -2331.70529391; Eh |