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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
18-Mar-2019 | Deprotonation_with_tertbutyl-methylphenol | Artus Suarez, Lluis | Gaussian; 09; ES64L-G09RevD.01 | Single point Structure | RM06 | 6-31+G** | -910.376263463; Eh | ||||
18-Mar-2019 | Adduct_TBD | Artus Suarez, Lluis | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RM06 | 6-31+G** | -2044.23602411; Eh | ||||
12-Oct-2021 | /COD COD | Nelson, David | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | RM06 | 6-311+G(D,P) GENECP | -311.8618736; Eh | ||||
12-Oct-2021 | /ArX PhCl | Nelson, David | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | RM06 | 6-311+G(D,P) GENECP | -691.7159853; Eh | ||||
12-Oct-2021 | /Dimer_Pathway 3-Cl | Nelson, David | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | RM06 | 6-311+G(D,P) GENECP | -7690.3036531; Eh | ||||
12-Oct-2021 | /Dimer_Pathway E | Nelson, David | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | RM06 | 6-311+G(D,P) GENECP | -10948.3932629; Eh | ||||
12-Oct-2021 | /Dimer_Pathway F | Nelson, David | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | RM06 | 6-311+G(D,P) GENECP | -10948.3944114; Eh | ||||
12-Oct-2021 | /Dimer_Pathway G | Nelson, David | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | RM06 | 6-311+G(D,P) GENECP | -7690.241448; Eh | ||||
12-Oct-2021 | /other_ligands dimer_Xantphos | Nelson, David | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | RM06 | 6-311+G(D,P) GENECP | -6694.7075782; Eh | ||||
12-Oct-2021 | /other_ligands dimer_PPh3 | Nelson, David | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | RM06 | 6-311+G(D,P) GENECP | -6504.0251117; Eh |
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