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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
23-Sep-2022 | /OATS pCF3-pCl | Jover Modrego, Jesús | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization TS | RB3LYP | 6-31G* SDD GEN | -2040.39019959; Eh | ||||
23-Sep-2022 | /OATS pOMe-pCF3 | Jover Modrego, Jesús | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization TS | RB3LYP | 6-31G* SDD GEN | -1695.31845620; Eh | ||||
23-Sep-2022 | /OATS pOMe-mNO2 | Jover Modrego, Jesús | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization TS | RB3LYP | 6-31G* SDD GEN | -1562.78342685; Eh | ||||
23-Sep-2022 | /OATS pNH2-mCN | Jover Modrego, Jesús | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization TS | RB3LYP | 6-31G* SDD GEN | -1391.35577650; Eh | ||||
23-Sep-2022 | /OATS pOMe-pCl | Jover Modrego, Jesús | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization TS | RB3LYP | 6-31G* SDD GEN | -1817.87397232; Eh | ||||
23-Sep-2022 | /OATS pOMe-mOMe | Jover Modrego, Jesús | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization TS | RB3LYP | 6-31G* SDD GEN | -1472.80646515; Eh | ||||
23-Sep-2022 | /OATS pOH-pOH | Jover Modrego, Jesús | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization TS | RB3LYP | 6-31G* SDD GEN | -1394.19244407; Eh | ||||
23-Sep-2022 | /OATS pCF3-pCOMe | Jover Modrego, Jesús | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization TS | RB3LYP | 6-31G* SDD GEN | -1733.45309263; Eh | ||||
23-Sep-2022 | /OATS pNH2-mmOMe | Jover Modrego, Jesús | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization TS | RB3LYP | 6-31G* SDD GEN | -1528.16547255; Eh | ||||
23-Sep-2022 | /OATS ptBu-mCF3 | Jover Modrego, Jesús | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization TS | RB3LYP | 6-31G* SDD GEN | -1738.06097909; Eh |
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