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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 9-Aug-2020 | DFT-Small-system-Full | Fondevila, Adiran J. De Aguirre | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | RB97D | 6-31+G* GENECP | -2323.49509920; Eh | |||
 | 9-Aug-2020 | double-s2-opt-freq | Fondevila, Adiran J. De Aguirre | Gaussian; 16; AM64L-G16RevA.03 | Single point Minimum | ONIOM; gaussian--mm; UFF | DUMMY MIXED | - | |||
 | 9-Aug-2020 | 10-polymer | Fondevila, Adiran J. De Aguirre | Gaussian; 16; AM64L-G16RevA.03 | Single point Minimum | ONIOM; B97D; --mm | 6-31+G* DUMMY MIXED | -1363.40734474; Eh | |||
 | 9-Aug-2020 | surface+2-polymers | Fondevila, Adiran J. De Aguirre | Gaussian; 16; AM64L-G16RevA.03 | Single point Minimum | ONIOM; B97D; --mm | 6-31+G* DUMMY MIXED | -1363.40266292; Eh | |||
 | 9-Aug-2020 | Full_system | Fondevila, Adiran J. De Aguirre | Gaussian; 16; AM64L-G16RevA.03 | Single point Minimum | ONIOM; B97D; --mm | 6-31+G* DUMMY MIXED | -1363.40420283; 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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