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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
15-Mar-2023 | exo_THC_Ag_Iso3_3 | Ieritano, Christian | Orca; 5.0.2; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -1115.66823721; Eh | ||||
15-Mar-2023 | exo_THC_Ag_Iso3_4 | Ieritano, Christian | Orca; 5.0.2; RELEASE | Single point | DLPNO-CCSD(T) | def2-TZVPP; def2-TZVPP/C | -1108.70138200; Eh | ||||
15-Mar-2023 | exo_THC_Ag_Iso3_4 | Ieritano, Christian | Orca; 5.0.2; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -1115.66745935; Eh | ||||
5-Dec-2023 | exoE_03 | Cooksy, Andrew | Gaussian; 09; ES64L-G09RevD.01 | Single point Structure | RB3LYP | GENECP | - | ||||
5-Dec-2023 | exoE_03-Ru1_TS | Cooksy, Andrew | Gaussian; 09; ES64L-G09RevD.01 | Single point Structure | RB3LYP | GENECP | - | ||||
5-Dec-2023 | exoE_04 | Cooksy, Andrew | Gaussian; 09; ES64L-G09RevD.01 | Single point Structure | RB3LYP | GENECP | - | ||||
5-Dec-2023 | exoE_04-04b_TS | Cooksy, Andrew | Gaussian; 09; ES64L-G09RevD.01 | Single point Structure | RB3LYP | GENECP | - | ||||
5-Dec-2023 | exoE_04b | Cooksy, Andrew | Gaussian; 09; ES64L-G09RevD.01 | Single point Structure | RB3LYP | GENECP | - | ||||
5-Dec-2023 | exoE_04b-05_TS | Cooksy, Andrew | Gaussian; 09; ES64L-G09RevD.01 | Single point Structure | RB3LYP | GENECP | - | ||||
5-Dec-2023 | exoE_05 | Cooksy, Andrew | Gaussian; 09; ES64L-G09RevD.01 | Single point Structure | RB3LYP | GENECP | - | ||||
5-Dec-2023 | exoE_05-06_TS | Cooksy, Andrew | Gaussian; 09; ES64L-G09RevD.01 | Single point Structure | RB3LYP | GENECP | - | ||||
5-Dec-2023 | exoE_06 | Cooksy, Andrew | Gaussian; 09; ES64L-G09RevD.01 | Single point Structure | RB3LYP | GENECP | - | ||||
5-Dec-2023 | exoE_06-07_TS | Cooksy, Andrew | Gaussian; 09; ES64L-G09RevD.01 | Single point Structure | RB3LYP | GENECP | - | ||||
5-Dec-2023 | exoE_07 | Cooksy, Andrew | Gaussian; 09; ES64L-G09RevD.01 | Single point Structure | RB3LYP | GENECP | - | ||||
5-Dec-2023 | exoE_07-07b_TS | Cooksy, Andrew | Gaussian; 09; ES64L-G09RevD.01 | Single point Structure | RB3LYP | GENECP | - | ||||
5-Dec-2023 | exoE_07b | Cooksy, Andrew | Gaussian; 09; ES64L-G09RevD.01 | Single point Structure | RB3LYP | GENECP | - | ||||
5-Dec-2023 | exoE_07b-08_TS | Cooksy, Andrew | Gaussian; 09; ES64L-G09RevD.01 | Single point Structure | RB3LYP | GENECP | - | ||||
5-Dec-2023 | exoE_08 | Cooksy, Andrew | Gaussian; 09; ES64L-G09RevD.01 | Single point Structure | RB3LYP | GENECP | - | ||||
5-Dec-2023 | exoE_08-09_TS | Cooksy, Andrew | Gaussian; 09; ES64L-G09RevD.01 | Single point Structure | RB3LYP | GENECP | - | ||||
5-Dec-2023 | exoE_09 | Cooksy, Andrew | Gaussian; 09; ES64L-G09RevD.01 | Single point Structure | RB3LYP | GENECP | - |