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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
10-Nov-2022 | 2 | Liu, Lin | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | GENECP | -912.350058418; Eh | ||||
10-Nov-2022 | 1 | Liu, Lin | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | GENECP | -734.167267187; Eh | ||||
10-Nov-2022 | 5’A | Liu, Lin | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | GENECP | -2188.09064040; Eh | ||||
10-Nov-2022 | 7a | Liu, Lin | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | GENECP | -2210.70519405; Eh | ||||
10-Nov-2022 | R3-PdL2 | Liu, Lin | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | GENECP | -3047.33241109; Eh | ||||
10-Nov-2022 | 3-7a | Liu, Lin | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | GENECP | -3432.86071751; Eh | ||||
10-Nov-2022 | TS6b | Liu, Lin | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization TS | RB3LYP | GENECP | -3160.69943002; Eh | ||||
10-Nov-2022 | 7b | Liu, Lin | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | GENECP | -3160.71429209; Eh | ||||
10-Nov-2022 | 6b | Liu, Lin | Gaussian; 16; EM64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | GENECP | -3047.36470629; Eh | ||||
10-Nov-2022 | TS5b | Liu, Lin | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization TS | RB3LYP | GENECP | -3047.29053173; Eh |
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