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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 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 | |||
 | 25-Nov-2016 | /Gamma_butirolactone/Solvated_Single_points Int_3 | Bandeira, Nuno | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RM06 | - | -1032.61454954; Eh | |||
 | 25-Nov-2016 | /Gamma_butirolactone/Solvated_Single_points Product | Bandeira, Nuno | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RM06 | - | -1032.62626599; Eh | |||
 | 25-Nov-2016 | /Gamma_butirolactone/Solvated_Single_points Reactants | Bandeira, Nuno | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RM06 | - | - | |||
 | 25-Nov-2016 | /Gamma_butirolactone/Solvated_Single_points TS_1 | Bandeira, Nuno | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RM06 | - | -1032.59259565; Eh | |||
 | 25-Nov-2016 | /Gamma_butirolactone/Solvated_Single_points TS_2 | Bandeira, Nuno | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RM06 | - | -1032.61786729; Eh | |||
 | 1-Dec-2016 | /gas 14pentanediol | Li, Qiang | vasp; 5.3.3; 18Dez12 (build Jan 30 2013 18:03:31) complex | Geometry optimization | - | - | -103.40797518; eV | |||
 | 23-Aug-2018 | /gas 1_hexene | Li, Qiang | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -98.53804417; eV | |||
 | 23-Aug-2018 | /gas 1_hexyne | Li, Qiang | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -89.63495604; eV | |||
 | 23-Aug-2018 | /gas 1_hexyne_4h | Li, Qiang | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -106.95362258; eV | |||
 | 23-Aug-2018 | /gas 2_propanol | Li, Qiang | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -63.72270066; eV | |||
 | 23-Aug-2018 | /gas butane | Li, Qiang | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -73.52735250; eV | |||
 | 23-Aug-2018 | /gas c2h4 | Li, Qiang | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -31.99738540; eV |