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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
19-May-2020 | 5MCC-Int_(and_TBD-H(+)) | Villar-Yanez, Alba | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | RwB97XD | 6-311G(D,P) | -1397.14245263; Eh | ||||
19-May-2020 | 5MCC-O_(and_TBD-H(+)) | Villar-Yanez, Alba | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | RwB97XD | 6-311G(D,P) | -1397.15501828; Eh | ||||
19-May-2020 | TS2_(freq) | Villar-Yanez, Alba | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RwB97XD | 6-311G(D,P) | -1397.13542538; Eh | ||||
19-May-2020 | TS2_(opt) | Villar-Yanez, Alba | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization TS | RwB97XD | 6-311G(D,P) | -1397.13542538; Eh | ||||
11-Feb-2022 | /Pathway_c5c4_cat B1 | Villar-Yanez, Alba | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RwB97XD | 6-311G(D,P) | -651.943278985; Eh | ||||
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_5_(R) | 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 | - | ||||
11-Feb-2022 | /Pathway_c5c4_cat TS1 | Villar-Yanez, Alba | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RwB97XD | 6-311G(D,P) | -4796.24961430; Eh | ||||
26-Nov-2021 | /Circular_Dichroism CD_Center_of_Cluster_3_(R) | Villar-Yanez, Alba | ADF; 2019 | Single point | SAOP | TZP | - |
Results 51-60 of 119 (Search time: 0.001 seconds).