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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 add-h9-bq-gp | Sanchez Pladevall, Bruna | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | 6-311++G(D,P) | -921.264993146; Eh | ||||
11-Apr-2021 | /Diels_Alder h9-mixb | Sanchez Pladevall, Bruna | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | 6-311++G(D,P) | -539.680537962; Eh | ||||
11-Apr-2021 | /Diels_Alder add-h9-ma-mixm | Sanchez Pladevall, Bruna | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | 6-311++G(D,P) | -919.115609116; Eh | ||||
11-Apr-2021 | /Diels_Alder add-h9-bq-mixb | Sanchez Pladevall, Bruna | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | 6-311++G(D,P) | -921.271336349; Eh | ||||
11-Apr-2021 | /Diels_Alder add-h9-ma-b3lyp-b | Sanchez Pladevall, Bruna | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | 6-311++G(D,P) | -919.115609111; Eh | ||||
11-Apr-2021 | /Diels_Alder bq-mixb | Sanchez Pladevall, Bruna | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | 6-311++G(D,P) | -381.574007256; Eh | ||||
11-Apr-2021 | /Diels_Alder ma-mixm | Sanchez Pladevall, Bruna | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | 6-311++G(D,P) | -379.418618912; Eh | ||||
11-Apr-2021 | /Diels_Alder add-dma9-ma-mixm | Sanchez Pladevall, Bruna | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | 6-311++G(D,P) | -997.769678475; Eh | ||||
11-Apr-2021 | /Diels_Alder dma9-mixm | Sanchez Pladevall, Bruna | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | 6-311++G(D,P) | -618.332779787; Eh | ||||
11-Apr-2021 | /Diels_Alder ma9-mixm | Sanchez Pladevall, Bruna | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | 6-311++G(D,P) | -579.008623522; Eh |
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