Browsing by Author Fondevila, Adiran J. De Aguirre
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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 30-Sep-2020 | Fe(NCS)(SBPy3)-singlet | Fondevila, Adiran J. De Aguirre | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | 6-31+G(D) GENECP | -1663.22004164; Eh | |||
 | 30-Sep-2020 | Fe(NCS)(SBPy3)-triplet | Fondevila, Adiran J. De Aguirre | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | UB3LYP | 6-31+G(D) GENECP | -1663.17736270; Eh | |||
 | 30-Sep-2020 | Fe(tpena)(NCS)-quartet | Fondevila, Adiran J. De Aguirre | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | UB3LYP | 6-31+G(D) GENECP | -1891.69854993; Eh | |||
 | 30-Sep-2020 | Fe(tpena)(NCS)-sextet | Fondevila, Adiran J. De Aguirre | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | UB3LYP | 6-31+G(D) GENECP | -1891.72026188; Eh | |||
 | 30-Sep-2020 | Fe2O(Cl)2(Lcyc)2-11e | Fondevila, Adiran J. De Aguirre | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | UB3LYP | 6-31+G(D) GENECP | -3419.51850736; Eh | |||
 | 30-Sep-2020 | Fe2O(Cl)2(Lcyc)2-nonet | Fondevila, Adiran J. De Aguirre | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | UB3LYP | 6-31+G(D) GENECP | -3419.50447170; Eh | |||
 | 30-Sep-2020 | Fe2O(Cl)2(Lcyc)2-quintet | Fondevila, Adiran J. De Aguirre | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | UB3LYP | 6-31+G(D) GENECP | -3419.47978876; Eh | |||
 | 30-Sep-2020 | Fe2O(Cl)2(Lcyc)2-septet | Fondevila, Adiran J. De Aguirre | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | UB3LYP | 6-31+G(D) GENECP | -3419.48318104; Eh | |||
 | 30-Sep-2020 | Fe2O(Cl)2(Lcyc)2-singlet | Fondevila, Adiran J. De Aguirre | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | 6-31+G(D) GENECP | -3419.43427780; Eh | |||
 | 30-Sep-2020 | Fe2O(Cl)2(Lcyc)2-triplet | Fondevila, Adiran J. De Aguirre | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | UB3LYP | 6-31+G(D) GENECP | -3419.47172144; Eh | |||
 | 9-Aug-2020 | Full_system | Fondevila, Adiran J. De Aguirre | Gaussian; 16; AM64L-G16RevA.03 | Single point Minimum | ONIOM; B97D; --mm | 6-31+G* DUMMY MIXED | -1363.40420283; Eh | |||
 | 27-Feb-2019 | H2O2 | Fondevila, Adiran J. De Aguirre | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | 6-31+G* | -151.561812656; Eh | |||
 | 24-Jan-2019 | HI | Fondevila, Adiran J. De Aguirre | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-311++G** | -11.9943817; Eh | |||
 | 24-Jan-2019 | HINEt3 | Fondevila, Adiran J. De Aguirre | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-311++G** | -304.588112; Eh | |||
 | 24-Jan-2019 | HNEt3 | Fondevila, Adiran J. De Aguirre | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-311++G** | -293.0014291; Eh | |||
 | 27-Feb-2019 | _HO--OH_-1 | Fondevila, Adiran J. De Aguirre | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | UB3LYP | 6-31+G* | -151.713681100; Eh | |||
 | 27-Feb-2019 | _HO--OH_-2 | Fondevila, Adiran J. De Aguirre | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | 6-31+G* | -151.895544104; Eh | |||
 | 30-Sep-2020 | i7-quartet | Fondevila, Adiran J. De Aguirre | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | UB3LYP | 6-31+G(D) GENECP | -1891.69852406; Eh | |||
 | 30-Sep-2020 | i7-sextet | Fondevila, Adiran J. De Aguirre | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | UB3LYP | 6-31+G(D) GENECP | -1891.72035544; Eh | |||
 | 30-Sep-2020 | i7_SCN-sextet | Fondevila, Adiran J. De Aguirre | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | UB3LYP | 6-31+G(D) GENECP | -1891.71302084; Eh |