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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 14-May-2019 | /1-2 CF-U2-nonet | Moreno Vicente, Antonio | ADF; 2017 | Geometry optimization | DFT | TZP | -43.88017463; Eh | |||
 | 14-May-2019 | /1-2 CF-U2-quintet | Moreno Vicente, Antonio | ADF; 2017 | Geometry optimization | DFT | TZP | -43.34268583; Eh | |||
 | 14-May-2019 | /1-2 CF-U2-singlet | Moreno Vicente, Antonio | ADF; 2017 | Geometry optimization | DFT | TZP | -43.88568947; Eh | |||
 | 14-May-2019 | /1-2 CF-U2-triplet | Moreno Vicente, Antonio | ADF; 2017 | Geometry optimization | DFT | TZP | -43.88471036; Eh | |||
 | 14-May-2019 | /1-4 CF-U2-nonet | Moreno Vicente, Antonio | ADF; 2017 | Geometry optimization | DFT | TZP | -43.78683556; Eh | |||
 | 14-May-2019 | /1-4 CF-U2-quintet | Moreno Vicente, Antonio | ADF; 2017 | Geometry optimization | DFT | TZP | -43.77048399; Eh | |||
 | 14-May-2019 | /1-4 CF-U2-singlet | Moreno Vicente, Antonio | ADF; 2017 | Geometry optimization | DFT | TZP | -43.77048399; Eh | |||
 | 14-May-2019 | /1-4 CF-U2-triplet | Moreno Vicente, Antonio | ADF; 2017 | Geometry optimization | DFT | TZP | -43.76318511; Eh | |||
 | 7-Oct-2020 | 1a | Wang, Fei | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | 6-31G(D,P) | -3616.85678352; Eh | |||
| 7-Oct-2020 | 1b | Wang, Fei | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | LANL2DZ 6-31G(D,P) GENECP | -3832.76204976; Eh | |||
| 7-Oct-2020 | 1c | Wang, Fei | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | LANL2DZ 6-31G(D,P) GENECP | -1969.20809086; Eh | |||
 | 21-Oct-2020 | 2 | Solé-Daura, Albert | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RwB97XD | GENECP | - | |||
| 7-Oct-2020 | 2a | Wang, Fei | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | UB3LYP | 6-31G(D,P) | -3616.37762068; Eh | |||
| 7-Oct-2020 | 2b | Wang, Fei | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | UB3LYP | LANL2DZ 6-31G(D,P) GENECP | -3833.95392149; Eh | |||
| 7-Oct-2020 | 2c | Wang, Fei | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | LANL2DZ 6-31G(D,P) GENECP | -1954.03350363; Eh | |||
| 7-Oct-2020 | 2c_MeCN | Wang, Fei | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | LANL2DZ 6-31G(D,P) GENECP | -2086.83148773; Eh | |||
 | 21-Oct-2020 | 3a | Solé-Daura, Albert | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RwB97XD | GENECP | - | |||
 | 21-Oct-2020 | 3b | Solé-Daura, Albert | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RwB97XD | GENECP | - | |||
| 7-Oct-2020 | 3c | Wang, Fei | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | UB3LYP | LANL2DZ 6-31G(D,P) GENECP | -1954.16635197; Eh | |||
 | 21-Oct-2020 | 4 | Solé-Daura, Albert | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RwB97XD | GENECP | - |