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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
19-May-2020 | 6MCC-Int2_(and_TBD-H(+)) | Villar-Yanez, Alba | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | RwB97XD | 6-311G(D,P) | -1776.01727014; Eh | ||||
19-May-2020 | TS5 | Villar-Yanez, Alba | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization TS | RwB97XD | 6-311G(D,P) | -1776.01597695; Eh | ||||
19-May-2020 | TS6 | Villar-Yanez, Alba | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization TS | RwB97XD | 6-311G(D,P) | -1775.99993241; Eh | ||||
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_2_(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_3_(S) | 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_(S)-2,3-allenol | 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 | - |
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- 119 DFT
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Method
- 75 RwB97XD
- 48 RPBE1PBE
- 22 SAOP
- 20 RB2PLYP-FC