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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_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 | |||
 | 28-Dec-2020 | TS_O-transfer-CyH_dimer_Zr(OO)Zr | Solé-Daura, Albert | Gaussian; 09; EM64L-G09RevA.02 | Geometry optimization TS | RB3LYP | LANL2DZ 6-31G(D,P) GEN | -3867.99627137; Eh | |||
 | 28-Dec-2020 | TS_Oa-transfer-CyH_(TS-3B) | Solé-Daura, Albert | Gaussian; 09; EM64L-G09RevA.02 | Geometry optimization TS | RB3LYP | LANL2DZ 6-31G(D,P) GEN | -2127.09824905; Eh |
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- 14 RB3LYP