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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
30-Sep-2021 | /Water/TS_water ch3ash2-sch2ch3-ts_6311+Gd_ch2cl2_aq | Morán, Lucía | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization TS | RB3LYP | 6-311+G(D) | -2754.52714767; Eh | ||||
30-Sep-2021 | /Water/TS_water ch3ash2-ph2-ts_6311+Gd_ch2cl2_aq | Morán, Lucía | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization TS | RB3LYP | 6-311+G(D) | -2619.61309182; Eh | ||||
30-Sep-2021 | /Water/TS_water ch3nch33-och3-ts_6311+Gd180 | Morán, Lucía | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization TS | RB3LYP | 6-311+G(D) | -329.552058059; Eh | ||||
30-Sep-2021 | /Water/TS_water ch3nch33-cn-ts_6311+Gd | Morán, Lucía | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization TS | RB3LYP | 6-311+G(D) | -307.256971246; Eh | ||||
26-Jun-2020 | c00041_out1_001_5b_in2 | Chuong Nguyën, Huu | QuantumEspresso; 6.2; 13949:13950 | Geometry optimization | PBE | Ultrasoft | -193694.663849; eV | ||||
26-Jun-2020 | c00041_out1_001_4b_in2 | Chuong Nguyën, Huu | QuantumEspresso; 6.2; 13949:13950 | Geometry optimization | PBE | Ultrasoft | -193694.658891; eV | ||||
26-Jun-2020 | c00041_out1_001_5_in2 | Chuong Nguyën, Huu | QuantumEspresso; 6.2; 13949:13950 | Geometry optimization | PBE | Ultrasoft | -193695.720483; eV | ||||
18-Feb-2021 | /Gas TS_Peroxo_Break | Garay Ruiz, Diego | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RwB97XD | 6-311G(D,P) | -670.324715507; Eh | ||||
18-Feb-2021 | /Gas TS_Decomp | Garay Ruiz, Diego | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RwB97XD | 6-311G(D,P) | -670.487476522; Eh | ||||
18-Feb-2021 | /Gas tBuOH | Garay Ruiz, Diego | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RwB97XD | 6-311G(D,P) | -233.671194667; Eh |
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