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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
30-Sep-2021 | /DCM/adducts_DCM/add_ch3cn ch3cn-sch2ch3_6311+Gd | Morán, Lucía | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | 6-311+G(D) | -610.388097854; Eh | ||||
27-Jun-2023 | prodFA-Z | García-Padilla, Eduardo | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | 6-31G* GEN | -1222.26202156; Eh | ||||
4-Sep-2023 | TSR3 | García-Padilla, Eduardo | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | 6-31G* SDD GENECP | -908.808785192; Eh | ||||
30-Sep-2021 | /DCM/adducts_DCM/add_ch3cf3 ch3cf3_f_6311+Gd | Morán, Lucía | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | 6-311+G(D) | -477.710062052; Eh | ||||
18-Feb-2021 | /o_Nitrotoluene TS_Py_Addition | Garay Ruiz, Diego | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RwB97XD | 6-311G(D,P) | -670.494397986; Eh | ||||
18-Feb-2021 | /o_Nitrotoluene Peroxyformate | Garay Ruiz, Diego | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RwB97XD | 6-311G(D,P) | -422.135940154; Eh | ||||
18-Feb-2021 | /p_Isopropyltoluene Py | Garay Ruiz, Diego | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RwB97XD | 6-311G(D,P) | -248.259510233; Eh | ||||
28-May-2022 | /CuAg Ag(111)-3x3-O-CHCH2CO | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -142.75334460; eV | ||||
28-May-2022 | /CuAg Ag(111)-3x3-CH2CO | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -125.25438318; eV | ||||
28-May-2022 | /CuAg Ag(111)-3x3-OCHCH2 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -129.36049653; eV |
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