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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 24-Jul-2023 | /C-H_activation_SP Isomer_II_SP | Apaloo-Messan, Edmond | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | CC-PVTZ GENECP | -1124.5782542; Eh | |||
| 24-Jul-2023 | /C-H_activation_SP Isomer_III+AcOH_SP | Apaloo-Messan, Edmond | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | CC-PVTZ GENECP | -1353.8084646; Eh | |||
| 24-Jul-2023 | /C-H_activation_SP Isomer_III_SP | Apaloo-Messan, Edmond | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | CC-PVTZ GENECP | -1124.5763421; Eh | |||
| 24-Jul-2023 | /C-H_activation_SP Isomer_IV+AcOH_SP | Apaloo-Messan, Edmond | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | CC-PVTZ GENECP | -1353.8157744; Eh | |||
| 24-Jul-2023 | /C-H_activation_SP Isomer_IV_SP | Apaloo-Messan, Edmond | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | CC-PVTZ GENECP | -1124.5771458; Eh | |||
| 24-Jul-2023 | /C-H_activation_SP Reactant_SP | Apaloo-Messan, Edmond | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | CC-PVTZ GENECP | -1353.8188984; Eh | |||
| 24-Jul-2023 | /C-H_activation_SP TS1_SP | Apaloo-Messan, Edmond | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | CC-PVTZ GENECP | -1353.7741218; Eh | |||
| 24-Jul-2023 | /C-H_activation_SP TS2_SP | Apaloo-Messan, Edmond | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | CC-PVTZ GENECP | -1353.7701584; Eh | |||
| 24-Jul-2023 | /C-H_activation_SP TS3_SP | Apaloo-Messan, Edmond | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | CC-PVTZ GENECP | -1353.7810927; Eh | |||
| 24-Jul-2023 | /C-H_activation_SP TS4_SP | Apaloo-Messan, Edmond | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | CC-PVTZ GENECP | -1353.7710506; Eh | |||
 | 22-Sep-2023 | C-m | Villar-Yanez, Alba | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | RwB97XD | 6-311G(D,P) | -2366.59124979; Eh | |||
 | 26-Mar-2018 | C-PMe3 | Ortuño, Manuel | vasp; 5.3.5; 31Mar14 (build May 07 2014 16:01:45) complex | Geometry optimization | PBE | - | -571.02690655; eV | |||
 | 27-Mar-2018 | C-PPh3 | Ortuño, Manuel | vasp; 5.3.5; 31Mar14 (build Jul 4 2017 09:52:38) complex | Geometry optimization | PBE | - | -729.09563407; eV | |||
 | 2-Aug-2022 | C-rot | Díaz-Ruiz, Marina | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RB3LYP | CC-PVTZ GENECP | -3141.5442061; Eh | |||
 | 30-Oct-2018 | c00001 | Chuong Nguyën, Huu | QuantumEspresso; 6.1 | Geometry optimization | pbe | Ultrasoft | -208218.943426; eV | |||
 | 26-Jun-2020 | c00001 | Chuong Nguyën, Huu | QuantumEspresso; 6.1; 13369 | Geometry optimization | PBE | Ultrasoft | -129138.535118; eV | |||
 | 5-Nov-2018 | c00002 | Chuong Nguyën, Huu | QuantumEspresso; 6.1 | Geometry optimization | pbe | Ultrasoft | -208217.717413; eV | |||
 | 26-Jun-2020 | c00002 | Chuong Nguyën, Huu | QuantumEspresso; 6.1; 13369 | Geometry optimization | PBE | Ultrasoft | -129138.572542; eV | |||
 | 5-Nov-2018 | c00003 | Chuong Nguyën, Huu | QuantumEspresso; 6.1 | Geometry optimization | pbe | Ultrasoft | -208217.661857; eV | |||
 | 26-Jun-2020 | c00003 | Chuong Nguyën, Huu | QuantumEspresso; 6.1; 13369 | Geometry optimization | PBE | Ultrasoft | -129138.269083; eV |