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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
10-Nov-2022 | TS6b | Liu, Lin | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization TS | RB3LYP | GENECP | -3160.69943002; Eh | ||||
10-Nov-2022 | TS7 | Liu, Lin | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization TS | RB3LYP | GENECP | -3432.83337410; Eh | ||||
10-Nov-2022 | TS8 | Liu, Lin | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization TS | RB3LYP | GENECP | -2920.29154115; Eh | ||||
10-Nov-2022 | TS11 | Liu, Lin | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization TS | RB3LYP | GENECP | -3033.63516584; Eh | ||||
10-Nov-2022 | TS6c | Liu, Lin | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization TS | RB3LYP | GENECP | -4770.68386907; Eh | ||||
10-Nov-2022 | TS5c | Liu, Lin | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization TS | RB3LYP | GENECP | -4657.31315865; Eh | ||||
10-Nov-2022 | TS5d | Liu, Lin | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization TS | RB3LYP | GENECP | -2546.08573691; Eh | ||||
10-Nov-2022 | TS21 | Liu, Lin | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization TS | RB3LYP | GENECP | -2407.03554975; Eh | ||||
10-Nov-2022 | COM4-R2 | Liu, Lin | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization TS | RB3LYP | GENECP | -2528.63278977; Eh | ||||
10-Nov-2022 | TS19 | Liu, Lin | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization TS | RB3LYP | GENECP | -1448.68914746; Eh |
Results 21-30 of 177 (Search time: 0.041 seconds).