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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 19-May-2020 | 6MCC-O-1_(and_TBD-H(+)) | Villar-Yanez, Alba | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | RwB97XD | 6-311G(D,P) | -1397.14243556; Eh | |||
 | 19-May-2020 | 6MCC-O-2_(with_TBD-H(+)_and_AcIm) | Villar-Yanez, Alba | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | RwB97XD | 6-311G(D,P) | -1776.01684527; Eh | |||
 | 19-May-2020 | 6MCC-OAc_(with_TBD_and_Im-H) | Villar-Yanez, Alba | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | RwB97XD | 6-311G(D,P) | -1776.03950672; Eh | |||
 | 19-May-2020 | 6MCC-OH_(and_TBD) | Villar-Yanez, Alba | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | RwB97XD | 6-311G(D,P) | -1397.15783113; Eh | |||
 | 29-Sep-2017 | 6minor_Me | Fernández, Víctor | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | UwB97XD | lanl2dz; 6-31+g(d) | -3947.55526035; Eh | |||
 | 29-Sep-2017 | 6minor_tbu_gas | Fernández, Víctor | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | ONIOM; wB97XD; UFF | lanl2dz; 6-31+g(d) | -3868.88559260; Eh | |||
 | 29-Sep-2017 | 6minor_tbu_solv | Fernández, Víctor | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | UwB97XD | lanl2dz; 6-31+g(d) | -4183.37587338; Eh | |||
 | 9-Jul-2019 | 6t | Funes-Ardoiz, Ignacio | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RM062X | 6-311++G** GENECP | -1440.2759752; Eh | |||
 | 13-Jul-2018 | 6t | Funes-Ardoiz, Ignacio | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | UB97D | 6-311++G** | -2917.29958620; Eh | |||
 | 4-Dec-2019 | 6TS_(TS6-9) | Ortuño, Manuel | Gaussian; 09; EM64L-G09RevD.01 | Single point TS | RM062X | 6-31G** 6-31+G* GEN | -1244.25955430; Eh | |||
 | 19-Apr-2018 | 7 | Funes-Ardoiz, Ignacio | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | UB97D | 6-311++G** | -2875.38043431; Eh | |||
 | 5-Nov-2018 | 7 | Capdevila-Cortada, Marçal | vasp; 5.3.5; 31Mar14 (build May 07 2014 17:30:20) gamma-only | Geometry optimization | DFT | - | -872.32525414; eV | |||
 | 4-Dec-2019 | 7 | Ortuño, Manuel | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RM062X | 6-31G** 6-31+G* GEN | -1804.51167009; Eh | |||
 | 7-Mar-2023 | 700-fcc-8layers | Lian, Zan | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Ab-Initio Molecular Dynamics | DFT | - | -229.52654052; eV | |||
 | 15-Oct-2018 | 7_1 | Fernández, Víctor | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RB3LYP | 6-31+g(d) | -1304.77994527; Eh | |||
 | 15-Oct-2018 | 7_1-m06l | Fernández, Víctor | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RM06L | 6-31+g(d) | -1304.54724558; Eh | |||
 | 15-Oct-2018 | 7_1-OPBE | Fernández, Víctor | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | ROPBE | 6-31+g(d) | -1304.38099645; Eh | |||
 | 15-Oct-2018 | 7_1_b | Fernández, Víctor | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | 6-31+g(d) | -1304.66897164; Eh | |||
 | 15-Oct-2018 | 7_3 | Fernández, Víctor | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | UB3LYP | 6-31+g(d) | -1304.74759925; Eh | |||
 | 15-Oct-2018 | 7_3-m06l | Fernández, Víctor | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | UM06L | 6-31+g(d) | -1304.50905415; Eh |