Browsing by Author Villar-Yanez, Alba
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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 26-Nov-2021 | /Circular_Dichroism CD_Center_of_Cluster_6_(S) | Villar-Yanez, Alba | ADF; 2019 | Single point | SAOP | TZP | - | |||
 | 26-Nov-2021 | /Circular_Dichroism CD_Center_of_Cluster_7_(R) | Villar-Yanez, Alba | ADF; 2019 | Single point | SAOP | TZP | - | |||
 | 26-Nov-2021 | /Circular_Dichroism CD_Center_of_Cluster_7_(S) | Villar-Yanez, Alba | ADF; 2019 | Single point | SAOP | TZP | - | |||
 | 26-Nov-2021 | /Circular_Dichroism CD_Center_of_Cluster_8_(R) | Villar-Yanez, Alba | ADF; 2019 | Single point | SAOP | TZP | - | |||
 | 26-Nov-2021 | /Circular_Dichroism CD_Center_of_Cluster_8_(S) | Villar-Yanez, Alba | ADF; 2019 | Single point | SAOP | TZP | - | |||
 | 26-Nov-2021 | /Circular_Dichroism CD_Center_of_Cluster_9_(R) | Villar-Yanez, Alba | ADF; 2019 | Single point | SAOP | TZP | - | |||
 | 26-Nov-2021 | /Circular_Dichroism CD_Center_of_Cluster_9_(S) | Villar-Yanez, Alba | ADF; 2019 | Single point | SAOP | TZP | - | |||
 | 29-Sep-2021 | CO2 | Villar-Yanez, Alba | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | RPBE1PBE | SDD SDD/DEF2TZV | -188.339412219; Eh | |||
 | 22-Sep-2023 | CO2 | Villar-Yanez, Alba | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | RwB97XD | 6-311G(D,P) | -188.577036740; Eh | |||
 | 22-Sep-2023 | D-e | Villar-Yanez, Alba | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | RwB97XD | 6-311G(D,P) | -2290.16025776; Eh | |||
 | 22-Sep-2023 | D-m | Villar-Yanez, Alba | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | RwB97XD | 6-311G(D,P) | -2366.61851001; Eh | |||
 | 29-Sep-2021 | DA_R | Villar-Yanez, Alba | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | RPBE1PBE | SDD SDD/DEF2TZV | -2278.67899458; Eh | |||
 | 29-Sep-2021 | DA_S | Villar-Yanez, Alba | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | RPBE1PBE | SDD SDD/DEF2TZV | -2278.68013617; Eh | |||
 | 29-Sep-2021 | DB_R | Villar-Yanez, Alba | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | RPBE1PBE | SDD SDD/DEF2TZV | -2278.68444765; Eh | |||
 | 29-Sep-2021 | DB_S | Villar-Yanez, Alba | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | RPBE1PBE | SDD SDD/DEF2TZV | -2278.68402235; Eh | |||
 | 22-Sep-2023 | Dimer | Villar-Yanez, Alba | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | RwB97XD | 6-311G(D,P) | -1196.82683411; Eh | |||
 | 22-Sep-2023 | E-e | Villar-Yanez, Alba | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | RwB97XD | 6-311G(D,P) | -1635.66531525; Eh | |||
 | 22-Sep-2023 | E-m | Villar-Yanez, Alba | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | RwB97XD | 6-311G(D,P) | -1169.74996607; Eh | |||
 | 29-Sep-2021 | EA_R | Villar-Yanez, Alba | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | RPBE1PBE | SDD SDD/DEF2TZV | -2507.49696001; Eh | |||
 | 29-Sep-2021 | EA_S | Villar-Yanez, Alba | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | RPBE1PBE | SDD SDD/DEF2TZV | -2507.49585997; Eh |