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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 10-Feb-2020 | CH_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 | - | -149.17129425; eV | |||
 | 27-Apr-2020 | CH_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 | - | -547.89327976; eV | |||
 | 10-Feb-2020 | CH_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 | - | -147.97693304; eV | |||
 | 10-Feb-2020 | CH_on_Pb111-O | Chuong Nguyën, Huu | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jan 31 2018 20:07:36) complex | Geometry optimization | DFT | - | -150.84634346; eV | |||
 | 10-Feb-2020 | CH_on_Pb111-Od | Chuong Nguyën, Huu | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jan 31 2018 20:07:36) complex | Geometry optimization | DFT | - | -155.09664085; eV | |||
 | 10-Feb-2020 | CH_on_Pb2Au_100 | Chuong Nguyën, Huu | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jan 31 2018 20:07:36) complex | Geometry optimization | DFT | - | -139.21169986; eV | |||
 | 10-Feb-2020 | CH_on_Pb_111 | Chuong Nguyën, Huu | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jan 31 2018 20:07:36) complex | Geometry optimization | DFT | - | -143.05306668; eV | |||
 | 27-Apr-2020 | CH_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 | - | -542.45802703; eV | |||
 | 10-Feb-2020 | CH_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 | - | -148.82942223; eV | |||
 | 10-Feb-2020 | CH_on_PbAu2_111 | Chuong Nguyën, Huu | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jan 31 2018 20:07:36) complex | Geometry optimization | DFT | - | -173.31711728; eV | |||
 | 10-Feb-2020 | CH_on_PbOAu3p_111 | Chuong Nguyën, Huu | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jan 31 2018 20:07:36) complex | Geometry optimization | DFT | - | -149.53505678; eV | |||
 | 1-Dec-2017 | CHCH2-Pd(111) | Shahrokhi, Masoud | vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex | Geometry optimization | - | - | -175.25087195; eV | |||
 | 1-Dec-2017 | CHCH2-Pd3S(202) | Shahrokhi, Masoud | vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex | Geometry optimization | - | - | -271.13655746; eV | |||
 | 1-Dec-2017 | CHCH3-Pd(111) | Shahrokhi, Masoud | vasp; 5.3.5; 31Mar14 (build Apr 25 2014 16:28:52) complex | Geometry optimization | - | - | -178.11425518; eV | |||
 | 1-Dec-2017 | CHCH3-Pd3S(202) | Shahrokhi, Masoud | vasp; 5.3.5; 31Mar14 (build Apr 25 2014 16:28:52) complex | Geometry optimization | - | - | -271.47188467; eV | |||
 | 18-Feb-2021 | /Chlorobenzene Carbonate | Garay Ruiz, Diego | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RwB97XD | 6-311G(D,P) | -670.537084253; Eh | |||
 | 18-Feb-2021 | /Chlorobenzene CO2 | Garay Ruiz, Diego | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RwB97XD | 6-311G(D,P) | -188.577049696; Eh | |||
 | 18-Feb-2021 | /Chlorobenzene Peroxyformate | Garay Ruiz, Diego | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RwB97XD | 6-311G(D,P) | -422.134825768; Eh | |||
 | 18-Feb-2021 | /Chlorobenzene Py | Garay Ruiz, Diego | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RwB97XD | 6-311G(D,P) | -248.262678484; Eh | |||
 | 18-Feb-2021 | /Chlorobenzene Py_Add_Prod | Garay Ruiz, Diego | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RwB97XD | 6-311G(D,P) | -670.503457815; Eh |