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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
23-Dec-2023 | /FeTMP2_pathways/no-explicit-THF TS2Fe | Mu, Manting | Gaussian; 09; ES64L-G09RevE.01 | Geometry optimization TS | UwB97XD | LANL2DZ 6-31G(D,P) 6-31+G(D,P) GEN | -2220.13998506; Eh | ||||
23-Dec-2023 | /CoTMP2_pathways/explicit-noncoordinating-THF TS1Co | Mu, Manting | Gaussian; 09; ES64L-G09RevE.01 | Geometry optimization TS | UwB97XD | LANL2DZ 6-31G(D,P) 6-31+G(D,P) GEN | -1922.62802969; Eh | ||||
23-Dec-2023 | /CoTMP2_pathways/no-explicit-THF TS2Co | Mu, Manting | Gaussian; 09; ES64L-G09RevE.01 | Geometry optimization TS | UwB97XD | LANL2DZ 6-31G(D,P) 6-31+G(D,P) GEN | -2241.77521586; Eh | ||||
29-Dec-2023 | TSHOTf-enolOTF-MeCN | Mu, Manting | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | UwB97XD | SDD 6-31G(D,P) 6-31+G(D,P) GEN | -2196.37736017; Eh | ||||
23-Dec-2023 | /FeTMP2_pathways/pathway_in_benzene I5b | Mu, Manting | Gaussian; 09; EM64L-G09RevA.02 | Geometry optimization TS | UwB97XD | LANL2DZ 6-31G(D,P) 6-31+G(D,P) GEN | -2220.10696751; Eh | ||||
23-Dec-2023 | /FeTMP2_pathways/pathway_in_benzene TS2b | Mu, Manting | Gaussian; 09; EM64L-G09RevA.02 | Geometry optimization TS | UwB97XD | LANL2DZ 6-31G(D,P) 6-31+G(D,P) GEN | -1987.70602174; Eh |
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