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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
28-Jun-2023 | TS3_N | Yohei, Kametani | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization TS | UB3LYP | GEN | -4251.72256834; Eh | ||||
28-Jun-2023 | TS_O | Yohei, Kametani | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization TS | UB3LYP | GEN | -4251.73723035; Eh | ||||
28-Jun-2023 | TS1_N | Yohei, Kametani | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization TS | UB3LYP | GEN | -4251.73929273; Eh | ||||
28-Jun-2023 | TS2_N | Yohei, Kametani | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization TS | UB3LYP | GEN | -4251.71903502; Eh |
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