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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
11-Apr-2021 | /N_sulfonylguanidine n1-ts2-gp | Sanchez Pladevall, Bruna | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RwB97XD | 6-31+G(D) | -2347.19805434; Eh | ||||
24-Feb-2020 | /SupportingStructures/Benchmark/wb97xd TS2N | Pérez-Soto, Raúl | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RwB97XD | 6-31+G(D,P) | -772.997156072; Eh | ||||
24-Feb-2020 | /SupportingStructures/Benchmark/wb97xd TS2W | Pérez-Soto, Raúl | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RwB97XD | 6-31+G(D,P) | -635.651926870; Eh | ||||
24-Feb-2020 | /SupportingStructures/Benchmark/wb97xd TS2 | Pérez-Soto, Raúl | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RwB97XD | 6-31+G(D,P) | -559.201735176; Eh | ||||
24-Feb-2020 | /SupportingStructures/Benchmark/wb97xd TS2NW | Pérez-Soto, Raúl | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RwB97XD | 6-31+G(D,P) | -849.441885929; Eh | ||||
21-Jun-2018 | /THF_solvent Bc-Ligand_THF | Mudarra, Ángel Luís; Mudarra, Ángel Luís | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RwB97XD | 6-31G(d) | -1112.00383035; Eh | ||||
21-Jun-2018 | /THF_solvent 4a_dimer_THF | Mudarra, Ángel Luís; Mudarra, Ángel Luís | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RwB97XD | SDD; 6-31G(d) | -3193.24057977; Eh | ||||
21-Jun-2018 | /DMF_solvent 4a_dimer_DMF | Mudarra, Ángel Luís; Mudarra, Ángel Luís | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RwB97XD | SDD; 6-31G(d) | -3193.24580396; Eh | ||||
7-Mar-2024 | TS5-6-S | Díaz Ruiz, Marina | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RwB97XD | DEF2SVP | -3637.31703258; Eh | ||||
7-Mar-2024 | TS2-3-S | Díaz Ruiz, Marina | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RwB97XD | DEF2SVP | -3037.93627768; Eh |
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