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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 bq-gp | Sanchez Pladevall, Bruna | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | 6-311++G(D,P) | -381.568925294; Eh | ||||
11-Apr-2021 | /Diels_Alder dma9-gp | Sanchez Pladevall, Bruna | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | 6-311++G(D,P) | -618.327596744; Eh | ||||
11-Apr-2021 | /Diels_Alder ma9-mixb | Sanchez Pladevall, Bruna | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | 6-311++G(D,P) | -579.005974965; Eh | ||||
11-Apr-2021 | /Diels_Alder add-ma9-ma-mixm | Sanchez Pladevall, Bruna | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | 6-311++G(D,P) | -958.443257240; Eh | ||||
11-Apr-2021 | /Diels_Alder add-dma9-bq-mixb | Sanchez Pladevall, Bruna | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | 6-311++G(D,P) | -999.926051962; 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 add-h9-ma-gp | Sanchez Pladevall, Bruna | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | 6-311++G(D,P) | -919.102088005; Eh | ||||
11-Apr-2021 | /Diels_Alder h9-gp | Sanchez Pladevall, Bruna | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | 6-311++G(D,P) | -539.678029242; 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 |
Results 11-20 of 38 (Search time: 0.002 seconds).