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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
20-Nov-2021 | nme3ZrCl5-corr | Morán, Lucía | Gaussian; 09; EM64L-G09RevD.01 | Single point TS | RB3LYP | 6-31+G* SDD GENECP | -2523.03164390; Eh | ||||
20-Nov-2021 | nh3incl2-corr | Morán, Lucía | Gaussian; 09; EM64L-G09RevD.01 | Single point TS | RB3LYP | 6-31+G* SDD GENECP | -978.704251164; Eh | ||||
20-Nov-2021 | nh3b3lyp | Morán, Lucía | Gaussian; 09; EM64L-G09RevD.01 | Single point TS | RB3LYP | 6-31+G* GENECP | -56.5559866641; Eh | ||||
20-Nov-2021 | nme3pdhph32-corr | Morán, Lucía | Gaussian; 09; EM64L-G09RevD.01 | Single point TS | RB3LYP | 6-31+G* SDD GENECP | -989.160404601; Eh | ||||
20-Nov-2021 | nh3pdhph32-corr | Morán, Lucía | Gaussian; 09; EM64L-G09RevD.01 | Single point TS | RB3LYP | 6-31+G* SDD GENECP | -871.228769120; Eh | ||||
20-Nov-2021 | imnh2-incl2 | Morán, Lucía | Gaussian; 09; EM64L-G09RevD.01 | Single point TS | RB3LYP | 6-31+G* SDD GENECP | -1148.39239174; Eh |
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