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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
9-Dec-2021 | ch3i-cl-ts_6311+Gd_acetonitrile | Morán, Lucía | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization TS | RB3LYP | 6-311+G* GENECP | -511.704863978; Eh | ||||
20-Nov-2021 | bimnme2-pdph3 | Morán, Lucía | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | 6-31+G* SDD GENECP | -929.632295747; Eh | ||||
20-Nov-2021 | aimnme2-zrcl5_aq | Morán, Lucía | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-31+G* SDD GENECP | -2653.4517763; Eh | ||||
20-Nov-2021 | dpyim-pdhph32 | Morán, Lucía | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | 6-31+G* SDD GENECP | -1348.17170193; Eh | ||||
20-Nov-2021 | dpyim-pdph3 | Morán, Lucía | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | 6-31+G* SDD GENECP | -1004.60794896; Eh | ||||
20-Nov-2021 | imnet2-pdhph32 | Morán, Lucía | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | 6-31+G* SDD GENECP | -1198.17494220; Eh | ||||
20-Nov-2021 | imno22nme2-oso3 | Morán, Lucía | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | 6-31+G* SDD GENECP | -1029.44279300; Eh | ||||
20-Nov-2021 | spmnme2-oso3 | Morán, Lucía | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | 6-31+G* SDD GENECP | -661.046721600; Eh | ||||
20-Nov-2021 | imnet2-pdhph32_aq | Morán, Lucía | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-31+G* SDD GENECP | -1198.2407132; Eh | ||||
20-Nov-2021 | imnpri2-zrcl5_aq | Morán, Lucía | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-31+G* SDD GENECP | -2810.7406617; Eh |
Results 6081-6090 of 7358 (Search time: 0.008 seconds).