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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
20-Nov-2021 | imnh2-ZrCl5_aq | Morán, Lucía | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-31+G* SDD GENECP | -2574.8408481; Eh | ||||
20-Nov-2021 | imnh2-pdph3_aq | Morán, Lucía | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-31+G* SDD GENECP | -697.3520443; Eh | ||||
20-Nov-2021 | aimnme2-incl2_aq | Morán, Lucía | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-31+G* SDD GENECP | -1227.1220754; Eh | ||||
20-Nov-2021 | aimnme2b3lyp_aq | Morán, Lucía | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-31+G* GENECP | -304.8015221; Eh | ||||
20-Nov-2021 | dpyimb3lyp_aq | Morán, Lucía | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-31+G* GENECP | -533.4597124; Eh | ||||
20-Nov-2021 | dpyim-pdhph32_aq | Morán, Lucía | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-31+G* SDD GENECP | -1348.2358012; Eh | ||||
20-Nov-2021 | dpyim-oso3_aq | Morán, Lucía | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-31+G* SDD GENECP | -849.512844; Eh | ||||
20-Nov-2021 | aq-cp3-ph2incl2 | Morán, Lucía | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-31+G* SDD GENECP | -1499.8275676; Eh | ||||
20-Nov-2021 | aq-cp1-h2oso3 | Morán, Lucía | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-31+G* SDD GENECP | -431.318775; Eh | ||||
13-Sep-2023 | tame4_H2eta1_aq | Morán, Lucía | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-31+G* SDD GENECP | -217.673038118; Eh |
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