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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 ptBu-pNMe2 | Jover Modrego, Jesús | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization TS | RB3LYP | 6-31G* SDD GEN | -1534.99724140; Eh | ||||
23-Sep-2022 | /OATS pNO2-pOH | Jover Modrego, Jesús | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization TS | RB3LYP | 6-31G* SDD GEN | -1523.48425348; Eh | ||||
23-Sep-2022 | /OATS pCOMe-pCN | Jover Modrego, Jesús | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization TS | RB3LYP | 6-31G* SDD GEN | -1488.66008802; Eh | ||||
23-Sep-2022 | /OATS pMe-pF | Jover Modrego, Jesús | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization TS | RB3LYP | 6-31G* SDD GEN | -1382.30343051; Eh | ||||
23-Sep-2022 | /OATS pOH-mNH2 | Jover Modrego, Jesús | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization TS | RB3LYP | 6-31G* SDD GEN | -1374.33278704; Eh | ||||
23-Sep-2022 | /OATS pOH-pCOMe | Jover Modrego, Jesús | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization TS | RB3LYP | 6-31G* SDD GEN | -1471.63107204; Eh | ||||
23-Sep-2022 | /OATS pCOMe-pH | Jover Modrego, Jesús | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization TS | RB3LYP | 6-31G* SDD GEN | -1396.41128650; Eh | ||||
23-Sep-2022 | /OATS pOH-pCN | Jover Modrego, Jesús | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization TS | RB3LYP | 6-31G* SDD GEN | -1411.22138230; Eh | ||||
23-Sep-2022 | /OATS pMe-pNH2 | Jover Modrego, Jesús | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization TS | RB3LYP | 6-31G* SDD GEN | -1338.43157532; Eh | ||||
23-Sep-2022 | /OATS pMe-pOH | Jover Modrego, Jesús | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization TS | RB3LYP | 6-31G* SDD GEN | -1358.29200590; Eh |
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