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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
1-Jul-2020 | g481202 | García Muelas, Rodrigo | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -72.63769632; eV | ||||
1-Jul-2020 | g481206 | García Muelas, Rodrigo | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -72.20225043; eV | ||||
1-Jul-2020 | g481209 | García Muelas, Rodrigo | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -72.17132303; eV | ||||
1-Jul-2020 | g48120c | García Muelas, Rodrigo | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -71.82059522; eV | ||||
1-Jul-2020 | g482101 | García Muelas, Rodrigo | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -79.97750787; eV | ||||
29-Jun-2020 | g4a1101 | García Muelas, Rodrigo | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -80.11227266; eV | ||||
1-Jul-2020 | g4a1101 | García Muelas, Rodrigo | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -80.11227266; eV | ||||
1-Jul-2020 | g4a1201 | García Muelas, Rodrigo | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -80.31710731; eV | ||||
29-Sep-2021 | G_R | Villar-Yanez, Alba | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | RPBE1PBE | SDD SDD/DEF2TZV | -2507.51455215; Eh | ||||
29-Sep-2021 | G_S | Villar-Yanez, Alba | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | RPBE1PBE | SDD SDD/DEF2TZV | -2507.51627198; Eh | ||||
25-Nov-2016 | /Gamma_butirolactone/Optimisations Int_2 | Bandeira, Nuno | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RM06 | - | -1032.57498284; Eh | ||||
25-Nov-2016 | /Gamma_butirolactone/Optimisations Int_3 | Bandeira, Nuno | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RM06 | - | -1032.58751681; Eh | ||||
25-Nov-2016 | /Gamma_butirolactone/Optimisations Linear_Transit_ | Bandeira, Nuno | Gaussian; 09; EM64L-G09RevC.01 | Geometry optimization Minimum | RM06 | - | -1070.75365588; Eh | ||||
25-Nov-2016 | /Gamma_butirolactone/Optimisations Product | Bandeira, Nuno | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RM06 | - | -1032.60167941; Eh | ||||
25-Nov-2016 | /Gamma_butirolactone/Optimisations Reactants | Bandeira, Nuno | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RM06 | - | -1032.59863478; Eh | ||||
25-Nov-2016 | /Gamma_butirolactone/Optimisations TS1 | Bandeira, Nuno | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RM06 | - | -1032.55983480; Eh | ||||
25-Nov-2016 | /Gamma_butirolactone/Optimisations TS_1_after | Bandeira, Nuno | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RM06 | - | -1032.58223622; Eh | ||||
25-Nov-2016 | /Gamma_butirolactone/Optimisations TS_2 | Bandeira, Nuno | Gaussian; 09; EM64L-G09RevC.01 | Geometry optimization TS | RM06 | - | -1032.59178744; Eh | ||||
25-Nov-2016 | /Gamma_butirolactone/Solvated_Single_points Int_1 | Bandeira, Nuno | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RM06 | - | -1032.60542923; Eh | ||||
25-Nov-2016 | /Gamma_butirolactone/Solvated_Single_points Int_2 | Bandeira, Nuno | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RM06 | - | -1032.60400216; Eh |