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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
![]() | 15-Jun-2021 | 16 | Laconsay, Croix | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | RB3LYP | GENECP | - | |||
![]() | 15-Jun-2021 | 17 | Laconsay, Croix | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | RB3LYP | GEN | - | |||
![]() | 15-Jun-2021 | SI-S-6b-enan | Laconsay, Croix | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | RB3LYP | GENECP | - | |||
![]() | 15-Jun-2021 | SI-TS-32 | Laconsay, Croix | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | RB3LYP | GENECP | - | |||
![]() | 15-Jun-2021 | SI-TS-31 | Laconsay, Croix | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | RB3LYP | GENECP | - | |||
![]() | 15-Jun-2021 | SI-32 | Laconsay, Croix | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | RB3LYP | GENECP | - | |||
![]() | 1-Feb-2022 | 11b | Laconsay, Croix | Gaussian; 16; AS64L-G16RevC.01 | Single point Structure | RB3LYP | DEF2SVP | - | |||
![]() | 1-Feb-2022 | TS2 | Laconsay, Croix | Gaussian; 16; AS64L-G16RevC.01 | Single point Structure | RB3LYP | DEF2SVP | - | |||
![]() | 1-Feb-2022 | Rh_catalyst | Laconsay, Croix | Gaussian; 16; AS64L-G16RevC.01 | Single point Structure | RB3LYP | DEF2SVP | - | |||
![]() | 1-Feb-2022 | 11 | Laconsay, Croix | Gaussian; 16; AS64L-G16RevC.01 | Single point Structure | RB3LYP | DEF2SVP | - |
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