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. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 1-Nov-2022 | /Fe-IV-nitride Fe-IV-nitride-1H | 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 | -1963.34428156; Eh | |||
| 1-Nov-2022 | /Fe-IV-nitride Fe-IV-nitride-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 | -1963.36184810; Eh | |||
 | 24-Nov-2022 | /Gold-III-species-and-intermediates Opt-Freq-1 | Peñas-Defrutos, Marconi N. | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RwB97XD | GEN | -3054.96366423; Eh | |||
 | 24-Nov-2022 | /Gold-III-species-and-intermediates Opt-Freq-1Cl | Peñas-Defrutos, Marconi N. | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RwB97XD | GEN | -3952.48046248; Eh | |||
 | 24-Nov-2022 | /Gold-III-species-and-intermediates Opt-Freq-2 | Peñas-Defrutos, Marconi N. | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RwB97XD | GEN | -3054.96281935; Eh | |||
 | 24-Nov-2022 | /Gold-III-species-and-intermediates Opt-Freq-2cl | Peñas-Defrutos, Marconi N. | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RwB97XD | GEN | -3952.49268001; Eh | |||
 | 24-Nov-2022 | /Gold-III-species-and-intermediates Opt-Freq-3 | Peñas-Defrutos, Marconi N. | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RwB97XD | GEN | -4491.80968505; Eh | |||
 | 24-Nov-2022 | /Gold-III-species-and-intermediates Opt-Freq-3Cl | Peñas-Defrutos, Marconi N. | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RwB97XD | GEN | -4940.57448259; Eh | |||
 | 24-Nov-2022 | /Gold-III-species-and-intermediates Opt-Freq-4 | Peñas-Defrutos, Marconi N. | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RwB97XD | GEN | -1618.11444850; Eh | |||
 | 24-Nov-2022 | /Gold-III-species-and-intermediates Opt-Freq-4Cl | Peñas-Defrutos, Marconi N. | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RwB97XD | GEN | -2964.39783134; Eh | |||
| 1-Nov-2022 | /I1 I1-quartet-1H | 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 | -2073.00730873; Eh | |||
| 1-Nov-2022 | /I1 I1-quartet-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 | -2073.01805188; Eh | |||
| 1-Nov-2022 | /I1 I1-quartet-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 | -2073.01778234; Eh | |||
| 1-Nov-2022 | /I1 I1-sextet-1H | 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 | -2073.00639574; Eh | |||
| 1-Nov-2022 | /I1 I1-sextet-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 | -2073.01703072; Eh | |||
| 1-Nov-2022 | /I1 I1-sextet-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 | -2073.01614675; Eh | |||
 | 8-Sep-2021 | I1-Pd0-Alk-Sn | 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 | -1766.96475872; Eh | |||
| 1-Nov-2022 | /I2 I2-quartet-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 | -2073.01653970; Eh | |||
| 1-Nov-2022 | /I2 I2-sextet-1H | 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 | -2072.99997409; Eh | |||
| 1-Nov-2022 | /I2 I2-sextet-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 | -2073.01652025; Eh |