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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
11-Apr-2021 | /Diels_Alder ts-ma9-bq-mixb | Sanchez Pladevall, Bruna | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RB3LYP | 6-311++G(D,P) | -960.567286055; Eh | ||||
11-Apr-2021 | /Diels_Alder ts-dma9-bq-mixb | Sanchez Pladevall, Bruna | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RB3LYP | 6-311++G(D,P) | -999.896263499; Eh | ||||
11-Apr-2021 | /Diels_Alder ts-ma9-bq-gp | Sanchez Pladevall, Bruna | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RB3LYP | 6-311++G(D,P) | -960.559968747; Eh | ||||
11-Apr-2021 | /Diels_Alder ts-h9-bq-gp | Sanchez Pladevall, Bruna | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RB3LYP | 6-311++G(D,P) | -921.228006080; Eh | ||||
11-Apr-2021 | /Diels_Alder ts-ma9-ma-gp | Sanchez Pladevall, Bruna | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RB3LYP | 6-311++G(D,P) | -958.400660168; Eh | ||||
11-Apr-2021 | /Diels_Alder ts-dma9-ma-gp | Sanchez Pladevall, Bruna | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RB3LYP | 6-311++G(D,P) | -997.731534465; Eh | ||||
11-Apr-2021 | /Diels_Alder ts-ma9-ma-mixm | Sanchez Pladevall, Bruna | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RB3LYP | 6-311++G(D,P) | -958.416699756; Eh | ||||
11-Apr-2021 | /Diels_Alder ts-h9-ma-gp | Sanchez Pladevall, Bruna | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RB3LYP | 6-311++G(D,P) | -919.068048460; Eh | ||||
11-Apr-2021 | /Diels_Alder ts-dma9-bq-gp | Sanchez Pladevall, Bruna | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RB3LYP | 6-311++G(D,P) | -999.889152451; Eh | ||||
1-Apr-2022 | TSred-i9-hom2a | Sanchez Pladevall, Bruna | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | UB3LYP | 6-31G(D) GENECP | -1902.83130297; Eh |
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