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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-catalyst | Fondevila, Adiran J. De Aguirre | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | RB97D | 6-31+G* GENECP | -1708.16459222; Eh | |||
 | 9-Aug-2020 | DFT-Small-system-surface | Fondevila, Adiran J. De Aguirre | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | RB97D | 6-31+G* GENECP | -615.308266495; Eh | |||
 | 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 | |||
 | 11-Mar-2021 | TOL_metallocarbene7_BS2 | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB97D | 6-31+G* 6-31G LANL2DZ GEN | -2196.31894013; Eh |
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