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 | Alk_SnMe3 | Peñas-Defrutos, Marconi N. | Gaussian; 09; ES64L-G09RevE.01 | Geometry optimization Minimum | RwB97XD | LANL2DZ 6-31G(D) 6-31G(D,P) GEN | -430.812086091; Eh | |||
 | 8-Sep-2021 | ArF_I | Peñas-Defrutos, Marconi N. | Gaussian; 09; ES64L-G09RevE.01 | Geometry optimization Minimum | RwB97XD | LANL2DZ 6-31+G(D) 6-31G(D) GEN | -1459.73346962; Eh | |||
 | 12-May-2022 | CO-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 | -2272.75255402; Eh | |||
 | 12-May-2022 | CO-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 | -2272.752554; Eh | |||
 | 1-Nov-2022 | /Complex-1 Complex-1-one-arm-in | 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 | -2072.88968223; Eh | |||
| 1-Nov-2022 | /Complex-1 Complex-1-three-arms-in | 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 | -2072.90112993; Eh | |||
| 1-Nov-2022 | /Complex-1 Complex-1-two-arms-in | 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 | /Complex-1 Complex-1-zero-arms-in | 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 | -2072.87576779; Eh | |||
 | 24-Nov-2022 | /Coupling-products Opt-Freq-5 | Peñas-Defrutos, Marconi N. | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RwB97XD | GEN | -158.459152792; Eh | |||
 | 24-Nov-2022 | /Coupling-products Opt-Freq-AuCl2 | Peñas-Defrutos, Marconi N. | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RwB97XD | GEN | -1055.97520093; Eh | |||
 | 24-Nov-2022 | /Coupling-products Opt-Freq-AuRf2 | Peñas-Defrutos, Marconi N. | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RwB97XD | GEN | -3032.12296223; Eh | |||
 | 24-Nov-2022 | /Coupling-products Opt-Freq-AuRfCl | Peñas-Defrutos, Marconi N. | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RwB97XD | GEN | -2044.05362216; Eh | |||
 | 24-Nov-2022 | /Coupling-products Opt-Freq-AuRfI | Peñas-Defrutos, Marconi N. | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RwB97XD | GEN | -1595.29147371; Eh | |||
 | 24-Nov-2022 | /Coupling-products Opt-Freq-Rf2 | Peñas-Defrutos, Marconi N. | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RwB97XD | GEN | -2896.53500438; Eh | |||
 | 24-Nov-2022 | /Coupling-products Opt-Freq-RfCl | Peñas-Defrutos, Marconi N. | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RwB97XD | GEN | -1908.41459367; Eh | |||
 | 24-Nov-2022 | /Coupling-products Opt-Freq-RfI | Peñas-Defrutos, Marconi N. | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RwB97XD | GEN | -1459.64690678; Eh | |||
 | 27-Jul-2021 | /Cy_OH_2H 2-Cy-OH-2H | 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 | -1983.91214750; Eh | |||
 | 27-Jul-2021 | /Cy_OH_3H 2-Cy-OH-3H | 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 | -1983.92927103; Eh | |||
 | 27-Jul-2021 | /Cy_oxo_2H Fe-oxo-2H | 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 | -1983.91692425; Eh | |||
 | 27-Jul-2021 | /Cy_oxo_3H Fe-oxo | 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 |