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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
30-Sep-2021 | /DCM/TS_DCM ch3f-f-ts_6311+Gd | Morán, Lucía | Gaussian; 16; AM64L-G16RevA.03 | Single point TS | - | 6-311+G(D) | -239.784076289; Eh | ||||
20-Nov-2021 | pme3pdhph32-corr | Morán, Lucía | Gaussian; 09; EM64L-G09RevD.01 | Single point TS | RB3LYP | 6-31+G* SDD GENECP | -1275.79731777; Eh | ||||
20-Nov-2021 | ph3incl2-corr | Morán, Lucía | Gaussian; 09; EM64L-G09RevD.01 | Single point TS | RB3LYP | 6-31+G* SDD GENECP | -1265.26519555; Eh | ||||
20-Nov-2021 | ph3pdhph32-corr | Morán, Lucía | Gaussian; 09; EM64L-G09RevD.01 | Single point TS | RB3LYP | 6-31+G* SDD GENECP | -1157.80566011; Eh | ||||
20-Nov-2021 | ph3pdph3-corr | Morán, Lucía | Gaussian; 09; EM64L-G09RevD.01 | Single point TS | RB3LYP | 6-31+G* SDD GENECP | -814.273678073; Eh | ||||
20-Nov-2021 | ph3b3lyp | Morán, Lucía | Gaussian; 09; EM64L-G09RevD.01 | Single point TS | RB3LYP | 6-31+G* GENECP | -343.139808378; Eh | ||||
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 |
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