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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
20-Nov-2021 | imnet2-pdph3 | Morán, Lucía | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | 6-31+G* SDD GENECP | -854.611527086; Eh | ||||
20-Nov-2021 | imnet2b3lyp | Morán, Lucía | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | 6-31+G* GENECP | -383.450542346; Eh | ||||
20-Nov-2021 | spmnme2-zrcl5 | Morán, Lucía | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | 6-31+G* SDD GENECP | -2693.87834679; Eh | ||||
20-Nov-2021 | bimnme2-zrcl5 | Morán, Lucía | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | 6-31+G* SDD GENECP | -2807.03285245; Eh | ||||
20-Nov-2021 | dpyim-incl2 | Morán, Lucía | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | 6-31+G* SDD GENECP | -1455.68266772; Eh | ||||
20-Nov-2021 | dpyim-oso3 | Morán, Lucía | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | 6-31+G* SDD GENECP | -849.240063386; Eh | ||||
20-Nov-2021 | imnme2nme2-oso3 | Morán, Lucía | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | 6-31+G* SDD GENECP | -888.571915845; Eh | ||||
20-Nov-2021 | spmnme2-pdph3 | Morán, Lucía | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | 6-31+G* SDD GENECP | -816.489806413; Eh | ||||
20-Nov-2021 | imnme2nme2b3lyp | Morán, Lucía | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | 6-31+G* GENECP | -572.770291490; Eh | ||||
13-Sep-2023 | nbnh24-H2eta1_vacuum | Morán, Lucía | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | 6-31+G* SDD GENECP | -281.883825414; Eh |
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- 927 Gaussian