Browsing by Title
Showing results 1918 to 1937 of 63196
< previous
next >
| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 5-May-2020 | 4T-red-OCCO-site-17 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:31:20) gamma-only | Geometry optimization | DFT | - | -1871.45352129; eV | |||
 | 5-May-2020 | 4T-red-OCCO-site-18 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:31:20) gamma-only | Geometry optimization | DFT | - | -1871.30892597; eV | |||
 | 5-May-2020 | 4T-red-OCCO-site-3 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:31:20) gamma-only | Geometry optimization | DFT | - | -1871.49421361; eV | |||
 | 5-May-2020 | 4T-red-OCCO-site-4 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:31:20) gamma-only | Geometry optimization | DFT | - | -1871.18553455; eV | |||
 | 5-May-2020 | 4T-red-OCCO-site-5 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:31:20) gamma-only | Geometry optimization | DFT | - | -1871.57258013; eV | |||
 | 4-Dec-2019 | 4TS_(TS4-5) | Ortuño, Manuel | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RM062X | 6-31G** 6-31+G* GEN | -1244.21416492; Eh | |||
 | 4-Dec-2019 | 4TS_(TS4-6) | Ortuño, Manuel | Gaussian; 09; EM64L-G09RevD.01 | Single point TS | RM062X | 6-31G** 6-31+G* GEN | -1244.21554635; Eh | |||
 | 19-Apr-2018 | 5 | Funes-Ardoiz, Ignacio | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | UB97D | 6-311++G** | -1651.63131080; Eh | |||
 | 5-Nov-2018 | 5 | Capdevila-Cortada, Marçal | vasp; 5.3.5; 31Mar14 (build May 07 2014 17:30:20) gamma-only | Geometry optimization | DFT | - | -872.71058198; eV | |||
 | 4-Dec-2019 | 5 | Ortuño, Manuel | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RM062X | 6-31G** 6-31+G* GEN | -1244.23780169; Eh | |||
 | 15-Oct-2018 | 5_2 | Fernández, Víctor | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | UB3LYP | 6-31+g(d) | -1247.71812929; Eh | |||
 | 15-Oct-2018 | 5_2_b | Fernández, Víctor | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | UB3LYP | 6-31+g(d) | -1247.71853198; Eh | |||
 | 15-Oct-2018 | 5_4_b | Fernández, Víctor | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | UB3LYP | 6-31+g(d) | -1247.71089969; Eh | |||
 | 15-Oct-2018 | 5_6 | Fernández, Víctor | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | UB3LYP | 6-31+g(d) | -1247.70435367; Eh | |||
 | 15-Oct-2018 | 5_6_b | Fernández, Víctor | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | UB3LYP | 6-31+g(d) | -1247.71468081; Eh | |||
 | 29-Sep-2017 | 5_d_gas | Fernández, Víctor | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | - | lanl2dz; 6-31+g(d) | -2450.24885820; Eh | |||
 | 29-Sep-2017 | 5_d_solv | Fernández, Víctor | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RwB97XD | lanl2dz; 6-31+g(d) | -3229.20057104; Eh | |||
 | 29-Sep-2017 | 5_e_gas | Fernández, Víctor | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | ONIOM; wB97XD; UFF | lanl2dz; 6-31+g(d) | -1808.69525247; Eh | |||
 | 29-Sep-2017 | 5_e_solv | Fernández, Víctor | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RwB97XD | lanl2dz; 6-31+g(d) | -2123.19469209; Eh | |||
 | 29-Sep-2017 | 5_Me | Fernández, Víctor | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RwB97XD | lanl2dz; 6-31+g(d) | -2528.91819204; Eh |