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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
26-Jan-2017 | 1b | Funes-Ardoiz, Ignacio | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | 6-31+G* | -1179.68076259; Eh | ||||
26-Jan-2017 | 3b | Funes-Ardoiz, Ignacio | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | 6-31+G* | -843.134527535; Eh | ||||
26-Jan-2017 | H2O | Funes-Ardoiz, Ignacio | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | 6-31+G* | -76.4360937673; 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 ma-gp | Sanchez Pladevall, Bruna | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | 6-311++G(D,P) | -379.407213788; 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 add-ma9-ma-gp | Sanchez Pladevall, Bruna | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | 6-311++G(D,P) | -958.430160074; 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 |
Results 31-40 of 58 (Search time: 0.003 seconds).