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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
18-Oct-2017 | /2V/V_Oxidation/V2_O2_OH/Freq Freq | González Fabra, Joan | ADF; 2016 | Single point Minimum | DFT | TZ2P | - | ||||
18-Oct-2017 | /2V/V_Oxidation/V_O2_H2O/V_O2_H2O_0_0 V_O2_H2O_0_0 | González Fabra, Joan | ADF; 2016 | Geometry optimization Minimum | DFT | TZ2P | - | ||||
18-Oct-2017 | /2V/V_Oxidation/V_O2_H2O/V_O2_H2O_0_2 V_O2_H2O_0_2 | González Fabra, Joan | ADF; 2016 | Geometry optimization Minimum | DFT | TZ2P | - | ||||
18-Oct-2017 | /2V/V_Oxidation/V_O2_H2O/V_O2_H2O_1_1 V_O2_H2O_1_1 | González Fabra, Joan | ADF; 2016 | Geometry optimization Minimum | DFT | TZ2P | - | ||||
29-Sep-2017 | 3 | Fernández, Víctor | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RwB97XD | 6-31+g(d) | -1858.15055969; Eh | ||||
19-Apr-2018 | 3 | Funes-Ardoiz, Ignacio | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB97D | 6-311++G** | -767.055568796; Eh | ||||
5-Nov-2018 | 3 | Capdevila-Cortada, Marçal | vasp; 5.3.5; 31Mar14 (build May 07 2014 17:30:20) gamma-only | Geometry optimization | DFT | - | -872.35035214; eV | ||||
4-Dec-2019 | 3 | Ortuño, Manuel | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RM062X | 6-31G** 6-31+G* GEN | -1244.22211075; Eh | ||||
28-Oct-2020 | 3-close | Ortuño, Manuel | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RM062X | 6-31G** 6-31+G* GEN | -2074.35025915; Eh | ||||
28-Oct-2020 | 3-open | Ortuño, Manuel | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RM062X | 6-31G** 6-31+G* GEN | -2074.34133784; Eh | ||||
1-Mar-2022 | 30-32 | Daelman, Nathan | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jan 31 2018 20:07:58) gamma-only | Geometry optimization | DFT | - | -866.71022900; eV | ||||
1-Mar-2022 | 30-33 | Daelman, Nathan | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jan 31 2018 20:07:58) gamma-only | Geometry optimization | DFT | - | -866.38721025; eV | ||||
1-Mar-2022 | 30-35 | Daelman, Nathan | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jan 31 2018 20:07:58) gamma-only | Geometry optimization | DFT | - | -866.54906809; eV | ||||
14-Nov-2020 | 30-In-Int4 | Escofet, Imma | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RM06 | 6-31G* LANL2DZ GENECP | -343.460852054; Eh | ||||
14-Nov-2020 | 30-Int4 | Escofet, Imma | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RM06 | 6-31G* SDD GENECP | -908.382142047; Eh | ||||
25-Dec-2023 | 30-MECP_Sulf_4Ph_triplet-freq | Sciortino, Giuseppe | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | UB3LYP | LANL2DZ 6-31G(D,P) GENECP | -2271.90071359; Eh | ||||
28-Apr-2023 | 30_Int4i-C_NiCu | Sciortino, Giuseppe | Gaussian; 16; ES64L-G16RevB.01 | Geometry optimization Minimum | RB3LYP | 6-31G(D,P) SDD GEN | -6284.74721611; Eh | ||||
1-Mar-2022 | 31-35 | Daelman, Nathan | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jan 31 2018 20:07:58) gamma-only | Geometry optimization | DFT | - | -856.84649823; eV | ||||
25-Dec-2023 | 31-MECP_Sulf_4Ph_singlet-fw | Sciortino, Giuseppe | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | LANL2DZ 6-31G(D,P) GENECP | -2271.90689226; Eh | ||||
28-Apr-2023 | 31_Int1ii-A_NiCu | Sciortino, Giuseppe | Gaussian; 16; ES64L-G16RevB.01 | Geometry optimization Minimum | RB3LYP | 6-31G(D,P) SDD GEN | -6284.75372935; Eh |