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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
9-Jan-2021 | n2-b | Kojasoy, Volga | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | RB3LYP | 6-31G(D) | - | ||||
9-Jan-2021 | Cat_1-b | Kojasoy, Volga | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | UB3LYP | GENECP | - | ||||
9-Jan-2021 | RP1_-cuhfacac2 | Kojasoy, Volga | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | UB3LYP | GENECP | - | ||||
9-Jan-2021 | Cat2q | Kojasoy, Volga | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | UB3LYP | GENECP | - | ||||
9-Jan-2021 | W10 | Kojasoy, Volga | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | UB3LYP | GENECP | - | ||||
9-Jan-2021 | W11 | Kojasoy, Volga | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | UB3LYP | GENECP | - | ||||
9-Jan-2021 | IP1_-2a_-TS-cucl2 | Kojasoy, Volga | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | UB3LYP | GENECP | - | ||||
9-Jan-2021 | IP1-2a-TS-cucl2 | Kojasoy, Volga | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | UB3LYP | GENECP | - | ||||
9-Jan-2021 | IP1-cucl2 | Kojasoy, Volga | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | UB3LYP | GENECP | - | ||||
9-Jan-2021 | IP1_-cucl2 | Kojasoy, Volga | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | UB3LYP | GENECP | - |
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- 159 Copper
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- 4 Noncovalent interactions
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- 218 Gaussian
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