Browsing by Author Peñas-Defrutos, Marconi N.
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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 8-Sep-2021 | Pd-ArF-I | Peñas-Defrutos, Marconi N. | Gaussian; 09; ES64L-G09RevE.01 | Geometry optimization Minimum | RwB97XD | LANL2DZ 6-31G(D) 6-31+G(D) 6-31G(D,P) GEN | -2795.94585133; Eh | |||
 | 8-Sep-2021 | Pd-SnMe3-I | Peñas-Defrutos, Marconi N. | Gaussian; 09; ES64L-G09RevE.01 | Geometry optimization Minimum | RwB97XD | LANL2DZ 6-31G(D) 6-31+G(D) 6-31G(D,P) GEN | -1470.71852850; Eh | |||
 | 12-May-2022 | PMe3-opt-benzene | Peñas-Defrutos, Marconi N. | Gaussian; 09; ES64L-G09RevE.01 | Geometry optimization Minimum | UwB97XD | LANL2DZ 6-31G(D,P) 6-31G(D) 6-31+G(D) GEN | -2620.52251722; Eh | |||
 | 12-May-2022 | PMe3-opt-benzene-nmr | Peñas-Defrutos, Marconi N. | Gaussian; 09; ES64L-G09RevE.01 | Single point Structure | RwB97XD | LANL2DZ 6-31G(D,P) 6-31G(D) 6-31+G(D) GEN | -2620.5225172; Eh | |||
 | 12-May-2022 | PPh3-opt-benzene | Peñas-Defrutos, Marconi N. | Gaussian; 09; ES64L-G09RevE.01 | Geometry optimization Minimum | UwB97XD | LANL2DZ 6-31G(D,P) 6-31G(D) 6-31+G(D) GEN | -3195.55058698; Eh | |||
 | 12-May-2022 | PPh3-opt-benzene-nmr | Peñas-Defrutos, Marconi N. | Gaussian; 09; ES64L-G09RevE.01 | Single point Structure | RwB97XD | LANL2DZ 6-31G(D,P) 6-31G(D) 6-31+G(D) GEN | -3195.550587; Eh | |||
 | 1-Nov-2022 | /Profile Complex-1_ | Peñas-Defrutos, Marconi N. | Gaussian; 09; ES64L-G09RevE.01 | Geometry optimization Minimum | UwB97XD | LANL2DZ 6-31G(D,P) 6-31G(D) 6-31+G(D) GEN | -2072.89839359; Eh | |||
| 1-Nov-2022 | /Profile Complex-2 | Peñas-Defrutos, Marconi N. | Gaussian; 09; ES64L-G09RevE.01 | Geometry optimization Minimum | UwB97XD | LANL2DZ 6-31G(D,P) 6-31G(D) 6-31+G(D) GEN | -1984.13037266; Eh | |||
| 1-Nov-2022 | /Profile Complex-3 | Peñas-Defrutos, Marconi N. | Gaussian; 09; ES64L-G09RevE.01 | Geometry optimization Minimum | UwB97XD | LANL2DZ 6-31G(D,P) 6-31G(D) 6-31+G(D) GEN | -1907.05539516; Eh | |||
| 1-Nov-2022 | /Profile Complex-4 | Peñas-Defrutos, Marconi N. | Gaussian; 09; EM64L-G09RevA.02 | Geometry optimization Minimum | UwB97XD | LANL2DZ 6-31G(D,P) 6-31G(D) 6-31+G(D) GEN | -1983.93539717; Eh | |||
| 1-Nov-2022 | /Profile I1 | Peñas-Defrutos, Marconi N. | Gaussian; 09; ES64L-G09RevE.01 | Geometry optimization Minimum | UwB97XD | LANL2DZ 6-31G(D,P) 6-31G(D) 6-31+G(D) GEN | -2073.01805188; Eh | |||
| 1-Nov-2022 | /Profile I2 | Peñas-Defrutos, Marconi N. | Gaussian; 09; ES64L-G09RevE.01 | Geometry optimization Minimum | UwB97XD | LANL2DZ 6-31G(D,P) 6-31G(D) 6-31+G(D) GEN | -2073.01653970; Eh | |||
| 1-Nov-2022 | /Profile I3 | Peñas-Defrutos, Marconi N. | Gaussian; 09; ES64L-G09RevE.01 | Geometry optimization Minimum | UwB97XD | LANL2DZ 6-31G(D,P) 6-31G(D) 6-31+G(D) GEN | -1963.56703258; Eh | |||
| 1-Nov-2022 | /Profile I4 | Peñas-Defrutos, Marconi N. | Gaussian; 09; ES64L-G09RevE.01 | Geometry optimization Minimum | UwB97XD | LANL2DZ 6-31G(D,P) 6-31G(D) 6-31+G(D) GEN | -1963.59378311; 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 | |||
 | 12-May-2022 | py-opt-benzene | Peñas-Defrutos, Marconi N. | Gaussian; 09; ES64L-G09RevE.01 | Geometry optimization Minimum | UwB97XD | LANL2DZ 6-31G(D,P) 6-31G(D) 6-31+G(D) GEN | -2407.66635757; Eh | |||
 | 12-May-2022 | py-opt-benzene-nmr | Peñas-Defrutos, Marconi N. | Gaussian; 09; ES64L-G09RevE.01 | Single point Structure | RwB97XD | LANL2DZ 6-31G(D,P) 6-31G(D) 6-31+G(D) GEN | -2407.6663576; Eh | |||
 | 8-Sep-2021 | SnMe3_I | Peñas-Defrutos, Marconi N. | Gaussian; 09; ES64L-G09RevE.01 | Geometry optimization Minimum | RwB97XD | LANL2DZ 6-31G(D) 6-31G(D,P) GEN | -134.555846035; Eh | |||
 | 27-Jul-2021 | /THF_Mes_OH_2H 2-Mes-2H-THF | Peñas-Defrutos, Marconi N. | Gaussian; 09; ES64L-G09RevE.01 | Geometry optimization Minimum | UwB97XD | LANL2DZ 6-31G(D,P) 6-31G(D) 6-31+G(D) GEN | -2559.16072938; Eh | |||
 | 27-Jul-2021 | /THF_Mes_OH_3H 2-Mes-3H-THF | Peñas-Defrutos, Marconi N. | Gaussian; 09; ES64L-G09RevE.01 | Geometry optimization Minimum | UwB97XD | LANL2DZ 6-31G(D,P) 6-31G(D) 6-31+G(D) GEN | -2559.16023632; Eh |