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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
11-May-2021 | MECP-3C_-osC_-triplet | Fondevila, Adiran J. De Aguirre | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | UM06 | 6-31+G(D) GENECP | -1283.15632723; Eh | ||||
11-May-2021 | MECP-osB_bis-3B_bis-triplet | Fondevila, Adiran J. De Aguirre | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | UM06 | 6-31+G(D) GENECP | -1283.15453257; Eh | ||||
11-May-2021 | MECP-B-3B-singlet | Fondevila, Adiran J. De Aguirre | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | UM06 | 6-31+G(D) GENECP | -1275.55704755; Eh | ||||
11-May-2021 | MECP-B_-A_-triplet | Fondevila, Adiran J. De Aguirre | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | UM06 | 6-31+G(D) GENECP | -1283.15053809; 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 | ||||
9-Aug-2020 | DFT-UFF-polymer+surface | Fondevila, Adiran J. De Aguirre | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | ONIOM; B97D; UFF | 6-31+G* DUMMY MIXED | -3316.32683022; Eh | ||||
9-Aug-2020 | UFF-10-polymer | Fondevila, Adiran J. De Aguirre | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RUFF | DUMMY ZDO | - | ||||
9-Aug-2020 | Surface | Fondevila, Adiran J. De Aguirre | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | ONIOM; gaussian--mm; UFF | DUMMY MIXED | - | ||||
9-Aug-2020 | DFT-UFF-polymer | Fondevila, Adiran J. De Aguirre | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | ONIOM; B97D; UFF | 6-31+G* DUMMY MIXED | -1707.71306802; Eh |
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