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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
8-Mar-2018 | TS-c3-c4 | Funes-Ardoiz, Ignacio | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | ONIOM; wB97XD; UFF | 6-311+G** | -1875.06755227; Eh | ||||
8-Mar-2018 | c6_T | Funes-Ardoiz, Ignacio | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | ONIOM; wB97XD; UFF | 6-311+G** | -1468.40409295; Eh | ||||
6-Sep-2018 | 1_Garleek_MM3 | Funes-Ardoiz, Ignacio | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | ONIOM; wB97XD; --mm; 'qmm | LANL2DZ; 6-31G* | -1350.87027843; Eh | ||||
6-Sep-2018 | 2_Garleek_MM3 | Funes-Ardoiz, Ignacio | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | ONIOM; wB97XD; --mm; 'qmm | LANL2DZ; 6-31G* | -1350.87728548; Eh | ||||
6-Sep-2018 | 2_ONIOM_UFF | Funes-Ardoiz, Ignacio | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | ONIOM; wB97XD; UFF | LANL2DZ; 6-31G* | -1350.86233600; Eh | ||||
6-Sep-2018 | 1_ONIOM_UFF | Funes-Ardoiz, Ignacio | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | ONIOM; wB97XD; UFF | LANL2DZ; 6-31G* | -1350.86512279; Eh | ||||
6-Sep-2018 | Al3+-AB-peptide_AMBER98SB | Funes-Ardoiz, Ignacio | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | ONIOM; B3LYP; --mm | - | -1083.14180437; Eh | ||||
6-Sep-2018 | Al3+-AB-peptide_CHARMM22 | Funes-Ardoiz, Ignacio | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | ONIOM; B3LYP; --mm | - | -1083.15553393; Eh | ||||
29-Jan-2016 | Structure_of_the_molecular_triangle_2_(ONIOM) | Serapian, Stefano | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | ONIOM; BP86; PM6 | 6-311G(d,p); LANL2DZ | -17.6018727927; Eh | ||||
9-Aug-2020 | DFT-UFF-surface | Fondevila, Adiran J. De Aguirre | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | ONIOM; B97D; UFF | 6-31+G* DUMMY MIXED | -1608.68970079; Eh |
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