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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 28-Dec-2020 | TS_H-transfer_(TS-H) | Solé-Daura, Albert | Gaussian; 09; EM64L-G09RevA.02 | Geometry optimization TS | RB3LYP | GEN | -1892.43130806; Eh | |||
 | 11-Oct-2023 | Zr6-TS1-intra-prima | Solé-Daura, Albert | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization TS | RB3LYP | LANL2DZ 6-31G(D,P) GEN | -4483.45948438; Eh | |||
 | 28-Dec-2020 | TS_Ob-transfer-CyH_(TS-3Bbeta) | Solé-Daura, Albert | Gaussian; 09; EM64L-G09RevA.02 | Geometry optimization TS | RB3LYP | LANL2DZ 6-31G(D,P) GEN | -2127.07668228; Eh | |||
 | 11-Oct-2023 | Zr6-TS1-inter-prima | Solé-Daura, Albert | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization TS | RB3LYP | LANL2DZ 6-31G(D,P) GEN | -4559.91852974; Eh | |||
 | 11-Oct-2023 | Zr6-TS1-inter | Solé-Daura, Albert | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization TS | RB3LYP | LANL2DZ 6-31G(D,P) GEN | -4559.91193548; Eh | |||
 | 11-Oct-2023 | Zr6-TS2 | Solé-Daura, Albert | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization TS | RB3LYP | LANL2DZ 6-31G(D,P) GEN | -4559.91259897; Eh | |||
 | 28-Dec-2020 | TS_H-transfer_(TS-Hw) | Solé-Daura, Albert | Gaussian; 09; EM64L-G09RevA.02 | Geometry optimization TS | RB3LYP | LANL2DZ 6-31G(D,P) GEN | -1968.89267991; Eh | |||
 | 28-Dec-2020 | TS_Oa-transfer-carvone_7-8 | Solé-Daura, Albert | Gaussian; 09; EM64L-G09RevA.02 | Geometry optimization TS | RB3LYP | GEN | -2357.14805484; Eh | |||
 | 28-Dec-2020 | TS_Oa-transfer-CyH_protonated_(TS-2BH) | Solé-Daura, Albert | Gaussian; 09; EM64L-G09RevA.02 | Geometry optimization TS | RB3LYP | LANL2DZ 6-31G(D,P) GEN | -2127.55598544; Eh | |||
 | 11-Oct-2023 | Zr6-TS1-intra | Solé-Daura, Albert | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization TS | RB3LYP | LANL2DZ 6-31G(D,P) GEN | -4483.47335351; Eh |
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