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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 n4-ts2-gp | Sanchez Pladevall, Bruna | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RwB97XD | 6-31+G(D) | -2573.33985729; Eh | ||||
11-Apr-2021 | /N_sulfonylguanidine n4-ts1-gp | Sanchez Pladevall, Bruna | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RwB97XD | 6-31+G(D) | -1631.26952681; Eh | ||||
11-Apr-2021 | /N_sulfonylguanidine n2-ts2-dcm | Sanchez Pladevall, Bruna | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RwB97XD | 6-31+G(D) | -2135.29903055; Eh | ||||
11-Apr-2021 | /N_sulfonylguanidine n4-ts1-dcm | Sanchez Pladevall, Bruna | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RwB97XD | 6-31+G(D) | -1631.29664041; Eh | ||||
11-Apr-2021 | /N_sulfonylguanidine n3-ts1-gp | Sanchez Pladevall, Bruna | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RwB97XD | 6-31+G(D) | -1338.47862706; Eh | ||||
11-Apr-2021 | /N_sulfonylguanidine n2-i4-dcm | Sanchez Pladevall, Bruna | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RwB97XD | 6-31+G(D) | -2135.31549096; Eh | ||||
11-Apr-2021 | /N_sulfonylguanidine n1-ts1-gp | Sanchez Pladevall, Bruna | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RwB97XD | 6-31+G(D) | -1405.15288042; Eh | ||||
11-Apr-2021 | /N_sulfonylguanidine n3-ts2-dcm | Sanchez Pladevall, Bruna | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RwB97XD | 6-31+G(D) | -2213.90364028; Eh | ||||
11-Apr-2021 | /N_sulfonylguanidine n1-ts2-dcm | Sanchez Pladevall, Bruna | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RwB97XD | 6-31+G(D) | -2347.21676751; Eh | ||||
11-Apr-2021 | /N_sulfonylguanidine n3-ts1-dcm | Sanchez Pladevall, Bruna | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RwB97XD | 6-31+G(D) | -1338.50081941; Eh |
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