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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
![]() | 14-Jul-2021 | 10 | Laconsay, Croix | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | RB3LYP | GEN | - | |||
![]() | 14-Jul-2021 | A-Cat | Laconsay, Croix | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | RB3LYP | GENECP | - | |||
![]() | 14-Jul-2021 | A-P | Laconsay, Croix | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | RB3LYP | 6-31G(D) | - | |||
![]() | 14-Jul-2021 | A-Int | Laconsay, Croix | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | RB3LYP | GENECP | - | |||
![]() | 14-Jul-2021 | A-TSS1 | Laconsay, Croix | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | RB3LYP | GENECP | - | |||
![]() | 2-Jul-2021 | 9 | Laconsay, Croix | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | RB3LYP | GENECP | - | |||
![]() | 2-Jul-2021 | 8 | Laconsay, Croix | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | RB3LYP | GENECP | - | |||
![]() | 2-Jul-2021 | TS-9 | Laconsay, Croix | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | RB3LYP | GENECP | - | |||
![]() | 2-Mar-2022 | 27-S | Laconsay, Croix | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | UwB97XD | 6-311++G(D,P) | - | |||
![]() | 2-Mar-2022 | 31-27-TSS-S | Laconsay, Croix | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | UwB97XD | 6-311++G(D,P) | - |
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