Browsing by Title
Showing results 10078 to 10097 of 62969
< previous
next >
Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
10-Feb-2020 | CO_on_Au_111 | Chuong Nguyën, Huu | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jan 31 2018 20:07:36) complex | Geometry optimization | DFT | - | -130.48509690; eV | ||||
27-Apr-2020 | CO_on_Au_of_AuIsland_ | Chuong Nguyën, Huu | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jan 31 2018 20:07:58) gamma-only | Geometry optimization | DFT | - | -551.63635094; eV | ||||
10-Feb-2020 | CO_on_Au_of_PbOdAu3p_111 | Chuong Nguyën, Huu | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jan 31 2018 20:07:36) complex | Geometry optimization | DFT | - | -153.45586043; eV | ||||
27-Apr-2020 | CO_on_O_of_AuIsland | Chuong Nguyën, Huu | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jan 31 2018 20:07:58) gamma-only | Geometry optimization | DFT | - | -575.05656084; eV | ||||
10-Feb-2020 | CO_on_O_of_PbOdAu3p_111 | Chuong Nguyën, Huu | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jan 31 2018 20:07:36) complex | Geometry optimization | DFT | - | -153.45913211; eV | ||||
10-Feb-2020 | CO_on_Pb111-O | Chuong Nguyën, Huu | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jan 31 2018 20:07:36) complex | Geometry optimization | DFT | - | -154.08239586; eV | ||||
10-Feb-2020 | CO_on_Pb111-Od | Chuong Nguyën, Huu | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jan 31 2018 20:07:36) complex | Geometry optimization | DFT | - | -154.02608962; eV | ||||
10-Feb-2020 | CO_on_Pb2Au_100 | Chuong Nguyën, Huu | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jan 31 2018 20:07:36) complex | Geometry optimization | DFT | - | -143.55947537; eV | ||||
10-Feb-2020 | CO_on_Pb_111 | Chuong Nguyën, Huu | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jan 31 2018 20:07:36) complex | Geometry optimization | DFT | - | -147.78954059; eV | ||||
27-Apr-2020 | CO_on_Pb_of_AuIsland | Chuong Nguyën, Huu | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jan 31 2018 20:07:58) gamma-only | Geometry optimization | DFT | - | -575.90913845; eV | ||||
10-Feb-2020 | CO_on_Pb_of_PbOdAu3p_111 | Chuong Nguyën, Huu | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jan 31 2018 20:07:36) complex | Geometry optimization | DFT | - | -153.42004607; eV | ||||
10-Feb-2020 | CO_on_PbAu2_111 | Chuong Nguyën, Huu | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jan 31 2018 20:07:36) complex | Geometry optimization | DFT | - | -177.27219945; eV | ||||
10-Feb-2020 | CO_on_PbOAu3p_111 | Chuong Nguyën, Huu | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jan 31 2018 20:07:36) complex | Geometry optimization | DFT | - | -153.46001722; eV | ||||
2-Oct-2023 | /CoCrO4 CoCrO4_defect | Benzidi, Hind | vasp; 5.3.3; 18Dez12 (build Mar 13 2019 16:05:56) complex | Geometry optimization | DFT | - | -138.74095479; eV | ||||
2-Oct-2023 | /CoCrO4 CoCrO4_surf | Benzidi, Hind | vasp; 5.3.3; 18Dez12 (build Mar 13 2019 16:05:56) complex | Geometry optimization | DFT | - | - | ||||
17-Jul-2019 | COD | Mateo, Ana | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RwB97XD | 6-311G** GEN | -312.015145030; Eh | ||||
24-Jan-2019 | cod | Fondevila, Adiran J. De Aguirre | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-311++G** | -312.143059; Eh | ||||
30-Aug-2019 | COD | Mateo, Ana | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | 6-311G** GEN | -312.135586030; Eh | ||||
18-Nov-2019 | COFbpy-A-isomer-1a | Ortuño, Manuel | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jan 17 2018 12:30:40) complex | Geometry optimization | DFT | - | -1569.44013880; eV | ||||
18-Nov-2019 | COFbpy-A-isomer-1b | Ortuño, Manuel | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jan 17 2018 12:30:40) complex | Geometry optimization | DFT | - | -1570.44066314; eV |