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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
27-Jul-2021 | /TS_oxo_OH_Mes Fe-oxo-Mes-H-ts-F-ts3 | Peñas-Defrutos, Marconi N. | Gaussian; 09; ES64L-G09RevE.01 | Geometry optimization TS | UwB97XD | LANL2DZ 6-31G(D,P) 6-31G(D) 6-31+G(D) GEN | -2326.75086663; Eh | ||||
27-Jul-2021 | /TS_oxo_OH_Cy Fe-oxo-H-reprot-scan-ts | Peñas-Defrutos, Marconi N. | Gaussian; 09; ES64L-G09RevE.01 | Geometry optimization TS | UwB97XD | LANL2DZ 6-31G(D,P) 6-31G(D) 6-31+G(D) GEN | -1983.92914324; Eh | ||||
1-Nov-2022 | /TS-and-displacements TS-quartet-2H | Peñas-Defrutos, Marconi N. | Gaussian; 09; ES64L-G09RevE.01 | Geometry optimization TS | UwB97XD | LANL2DZ 6-31G(D,P) 6-31G(D) 6-31+G(D) GEN | -2073.01086551; Eh | ||||
1-Nov-2022 | /TS-and-displacements TS-sextet-2H | Peñas-Defrutos, Marconi N. | Gaussian; 09; ES64L-G09RevE.01 | Geometry optimization TS | UwB97XD | LANL2DZ 6-31G(D,P) 6-31G(D) 6-31+G(D) GEN | -2073.00864905; Eh | ||||
1-Nov-2022 | /TS-and-displacements TS-sextet-3H | Peñas-Defrutos, Marconi N. | Gaussian; 09; ES64L-G09RevE.01 | Geometry optimization TS | UwB97XD | LANL2DZ 6-31G(D,P) 6-31G(D) 6-31+G(D) GEN | -2073.01037471; Eh | ||||
1-Nov-2022 | /TS-and-displacements TS-sextet-1H | Peñas-Defrutos, Marconi N. | Gaussian; 09; ES64L-G09RevE.01 | Geometry optimization TS | UwB97XD | LANL2DZ 6-31G(D,P) 6-31G(D) 6-31+G(D) GEN | -2072.97871448; Eh | ||||
1-Nov-2022 | /Profile TS | Peñas-Defrutos, Marconi N. | Gaussian; 09; ES64L-G09RevE.01 | Geometry optimization TS | UwB97XD | LANL2DZ 6-31G(D,P) 6-31G(D) 6-31+G(D) GEN | -2073.01086551; Eh |
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