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. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 29-Sep-2021 | B_S | Villar-Yanez, Alba | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | RPBE1PBE | SDD SDD/DEF2TZV | -2278.66838812; Eh | |||
 | 22-Sep-2023 | C-e | Villar-Yanez, Alba | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | RwB97XD | 6-311G(D,P) | -2290.14108596; Eh | |||
 | 22-Sep-2023 | C-m | Villar-Yanez, Alba | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | RwB97XD | 6-311G(D,P) | -2366.59124979; Eh | |||
 | 29-Sep-2021 | C_R | Villar-Yanez, Alba | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | RPBE1PBE | SDD SDD/DEF2TZV | -2278.67439711; Eh | |||
 | 29-Sep-2021 | C_S | Villar-Yanez, Alba | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | RPBE1PBE | SDD SDD/DEF2TZV | -2278.66614294; Eh | |||
 | 26-Nov-2021 | /Circular_Dichroism CD_(R)-2,3-allenol | Villar-Yanez, Alba | ADF; 2019 | Single point | SAOP | TZP | - | |||
 | 26-Nov-2021 | /Circular_Dichroism CD_(S)-2,3-allenol | Villar-Yanez, Alba | ADF; 2019 | Single point | SAOP | TZP | - | |||
 | 26-Nov-2021 | /Circular_Dichroism CD_Center_of_Cluster_0_(R) | Villar-Yanez, Alba | ADF; 2019 | Single point | SAOP | TZP | - | |||
 | 26-Nov-2021 | /Circular_Dichroism CD_Center_of_Cluster_0_(S) | Villar-Yanez, Alba | ADF; 2019 | Single point | SAOP | TZP | - | |||
 | 26-Nov-2021 | /Circular_Dichroism CD_Center_of_Cluster_1_(R) | Villar-Yanez, Alba | ADF; 2019 | Single point | SAOP | TZP | - | |||
 | 26-Nov-2021 | /Circular_Dichroism CD_Center_of_Cluster_1_(S) | Villar-Yanez, Alba | ADF; 2019 | Single point | SAOP | TZP | - | |||
 | 26-Nov-2021 | /Circular_Dichroism CD_Center_of_Cluster_2_(R) | Villar-Yanez, Alba | ADF; 2019 | Single point | SAOP | TZP | - | |||
 | 26-Nov-2021 | /Circular_Dichroism CD_Center_of_Cluster_2_(S) | Villar-Yanez, Alba | ADF; 2019 | Single point | SAOP | TZP | - | |||
 | 26-Nov-2021 | /Circular_Dichroism CD_Center_of_Cluster_3_(R) | Villar-Yanez, Alba | ADF; 2019 | Single point | SAOP | TZP | - | |||
 | 26-Nov-2021 | /Circular_Dichroism CD_Center_of_Cluster_3_(S) | Villar-Yanez, Alba | ADF; 2019 | Single point | SAOP | TZP | - | |||
 | 26-Nov-2021 | /Circular_Dichroism CD_Center_of_Cluster_4_(R) | Villar-Yanez, Alba | ADF; 2019 | Single point | SAOP | TZP | - | |||
 | 26-Nov-2021 | /Circular_Dichroism CD_Center_of_Cluster_4_(S) | Villar-Yanez, Alba | ADF; 2019 | Single point | SAOP | TZP | - | |||
 | 26-Nov-2021 | /Circular_Dichroism CD_Center_of_Cluster_5_(R) | Villar-Yanez, Alba | ADF; 2019 | Single point | SAOP | TZP | - | |||
 | 26-Nov-2021 | /Circular_Dichroism CD_Center_of_Cluster_5_(S) | Villar-Yanez, Alba | ADF; 2019 | Single point | SAOP | TZP | - | |||
 | 26-Nov-2021 | /Circular_Dichroism CD_Center_of_Cluster_6_(R) | Villar-Yanez, Alba | ADF; 2019 | Single point | SAOP | TZP | - |