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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
8-Apr-2024 | /figure_1 1TS2LiE | Mu, Manting | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RwB97XD | 6-31G(D,P) 6-31+G(D,P) GEN | -1463.46273420; Eh | ||||
8-Apr-2024 | /figure_1 1TS1LiE | Mu, Manting | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RwB97XD | 6-31G(D,P) 6-31+G(D,P) GEN | -1463.46570269; Eh | ||||
8-Apr-2024 | /figure_1 1TS2EnoTMPH | Mu, Manting | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RwB97XD | 6-31G(D,P) 6-31+G(D,P) GEN | -1735.61320720; Eh | ||||
8-Apr-2024 | /figure_1 1TS2E | Mu, Manting | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RwB97XD | 6-31G(D,P) 6-31+G(D,P) GEN | -1618.20330872; Eh | ||||
8-Apr-2024 | /figure_1 1TS1E | Mu, Manting | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RwB97XD | 6-31G(D,P) 6-31+G(D,P) GEN | -1618.19878585; Eh |
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