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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
1-Oct-2021 | TS2_SN2_am_hfib | Jover Modrego, Jesús | Gaussian; 09; ES64L-G09RevD.01 | Geometry optimization TS | RB3LYP | TZVP | -3743.40263790; Eh | ||||
1-Oct-2021 | TS2_SN2_atfms | Jover Modrego, Jesús | Gaussian; 09; ES64L-G09RevD.01 | Geometry optimization TS | RB3LYP | TZVP | -3843.76105909; Eh | ||||
1-Oct-2021 | TS_BH_am_2_tfmvs | Jover Modrego, Jesús | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RB3LYP | TZVP | -1152.86797571; Eh | ||||
1-Oct-2021 | TS2_C_tfmb | Jover Modrego, Jesús | Gaussian; 09; ES64L-G09RevD.01 | Geometry optimization TS | RB3LYP | TZVP | -3445.57329374; Eh | ||||
1-Oct-2021 | TS2_SN2_tfmb | Jover Modrego, Jesús | Gaussian; 09; ES64L-G09RevD.01 | Geometry optimization TS | RB3LYP | TZVP | -3445.56752733; Eh | ||||
1-Oct-2021 | TS_BH_am_atfms | Jover Modrego, Jesús | Gaussian; 09; ES64L-G09RevD.01 | Geometry optimization TS | RB3LYP | TZVP | -1192.20398806; Eh | ||||
1-Oct-2021 | TS2_SN2_Cy | Jover Modrego, Jesús | Gaussian; 09; ES64L-G09RevD.01 | Geometry optimization TS | RB3LYP | TZVP | -3225.14663244; Eh | ||||
1-Oct-2021 | TS_SN2_pCF3styr | Jover Modrego, Jesús | Gaussian; 09; ES64L-G09RevD.01 | Geometry optimization TS | RB3LYP | TZVP | -3637.37328846; Eh | ||||
23-Sep-2022 | /OATS pNO2-ptBu | Jover Modrego, Jesús | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization TS | RB3LYP | 6-31G* SDD GEN | -1605.53458368; Eh | ||||
23-Sep-2022 | /OATS pNO2-pOMe | Jover Modrego, Jesús | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization TS | RB3LYP | 6-31G* SDD GEN | -1562.79067741; Eh |
Results 31-40 of 216 (Search time: 0.001 seconds).