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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
2-Jul-2021 | 7 | Laconsay, Croix | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | RB3LYP | 6-31G(D) | - | ||||
2-Jul-2021 | TS-8 | Laconsay, Croix | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | RB3LYP | GENECP | - | ||||
1-Feb-2022 | Rh_catalyst | Laconsay, Croix | Gaussian; 16; AS64L-G16RevC.01 | Single point Structure | RB3LYP | DEF2SVP | - | ||||
2-Jul-2021 | TS-9 | Laconsay, Croix | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | RB3LYP | GENECP | - | ||||
14-Jul-2021 | 10 | Laconsay, Croix | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | RB3LYP | GEN | - | ||||
4-Oct-2021 | 7b_iPrOH_none | Laconsay, Croix | Gaussian; 09; EM64L-G09RevB.01 | Single point Structure | RB3LYP | GENECP | - | ||||
4-Oct-2021 | 7a_iPrOH_iPrOH | Laconsay, Croix | Gaussian; 09; AM64L-G09RevD.01 | Single point Structure | RB3LYP | GENECP | - | ||||
4-Oct-2021 | 7b_DCM_none | Laconsay, Croix | Gaussian; 09; AM64L-G09RevD.01 | Single point Structure | RB3LYP | GENECP | - | ||||
4-Oct-2021 | 7b_ACN_none | Laconsay, Croix | Gaussian; 09; AM64L-G09RevD.01 | Single point Structure | RB3LYP | GENECP | - | ||||
4-Oct-2021 | 7a_DCM_DCM | Laconsay, Croix | Gaussian; 09; AM64L-G09RevD.01 | Single point Structure | RB3LYP | GENECP | - |
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