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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 | TS5b | Liu, Lin | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization TS | RB3LYP | GENECP | -3047.29053173; Eh | ||||
10-Nov-2022 | TS6a | Liu, Lin | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization TS | RB3LYP | GENECP | -2210.67001031; Eh | ||||
10-Nov-2022 | TS11 | Liu, Lin | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization TS | RB3LYP | GENECP | -3033.63516584; Eh | ||||
10-Nov-2022 | TS5d | Liu, Lin | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization TS | RB3LYP | GENECP | -2546.08573691; Eh | ||||
10-Nov-2022 | COM4-R2 | Liu, Lin | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization TS | RB3LYP | GENECP | -2528.63278977; Eh | ||||
10-Nov-2022 | TS9 | Liu, Lin | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization TS | RB3LYP | GENECP | -3432.83134118; Eh | ||||
10-Nov-2022 | TS19 | Liu, Lin | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization TS | RB3LYP | GENECP | -1448.68914746; Eh | ||||
10-Nov-2022 | TS15 | Liu, Lin | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization TS | RB3LYP | GENECP | -1465.15125258; Eh | ||||
10-Nov-2022 | TS3A | Liu, Lin | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization TS | RB3LYP | GENECP | -2188.02163581; Eh |
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- 3 RCCSD