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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 n2-ts1-gp | Sanchez Pladevall, Bruna | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RwB97XD | 6-31+G(D) | -1259.86265658; Eh | ||||
11-Apr-2021 | /N_sulfonylguanidine n2-ts2-gp | Sanchez Pladevall, Bruna | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RwB97XD | 6-31+G(D) | -2135.27701800; Eh | ||||
11-Apr-2021 | /N_sulfonylguanidine n2-ts1-dcm | Sanchez Pladevall, Bruna | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RwB97XD | 6-31+G(D) | -1259.88361140; Eh | ||||
11-Apr-2021 | /N_sulfonylguanidine n1-ts1-mix | Sanchez Pladevall, Bruna | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RwB97XD | 6-31+G(D) | -1405.17002810; Eh | ||||
11-Apr-2021 | /N_sulfonylguanidine n3-ts1-mix | Sanchez Pladevall, Bruna | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RwB97XD | 6-31+G(D) | -1338.50337167; Eh | ||||
11-Apr-2021 | /N_sulfonylguanidine n1-ts1-dcm | Sanchez Pladevall, Bruna | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RwB97XD | 6-31+G(D) | -1405.16858324; Eh | ||||
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 | ||||
11-Apr-2021 | /Diels_Alder ts-h9-ma-mixm | Sanchez Pladevall, Bruna | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RB3LYP | 6-311++G(D,P) | -919.084304207; Eh | ||||
11-Apr-2021 | /Diels_Alder ts-dma9-ma-mixm | Sanchez Pladevall, Bruna | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RB3LYP | 6-311++G(D,P) | -997.746989298; Eh | ||||
11-Apr-2021 | /Diels_Alder ts-h9-bq-mixb | Sanchez Pladevall, Bruna | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RB3LYP | 6-311++G(D,P) | -921.235504891; Eh |
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