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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 ch3hcooo-f-ts_6311+Gd | Morán, Lucía | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization TS | RB3LYP | 6-311+G(D) | -404.284761760; Eh | ||||
11-Mar-2021 | TOL_TSCC_BS2 | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RB3LYP | 6-31+G* 6-31G LANL2DZ GEN | -4508.05743488; Eh | ||||
30-Sep-2021 | /Water/TS_water ch3hcooo-br-ts_6311+Gd | Morán, Lucía | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization TS | RB3LYP | 6-311+G* GENECP | -317.602465031; Eh | ||||
30-Sep-2021 | /Water/TS_water ch3hcooo-sch3-ts_6311+Gd | Morán, Lucía | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization TS | RB3LYP | 6-311+G(D) | -742.528505114; Eh | ||||
11-Mar-2021 | DCM_TSHOMO | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RB3LYP | 6-31+G(D,P) SDD GEN | -2787.05254444; Eh | ||||
30-Sep-2021 | /Water/TS_water ch3c6h5-och2ch3-ts_6311+Gd | Morán, Lucía | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization TS | RB3LYP | 6-311+G(D) | -426.120715124; Eh | ||||
11-Mar-2021 | DCM_TS5 | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RB3LYP | 6-31+G(D,P) SDD GEN | -2312.27130014; Eh | ||||
11-Mar-2021 | DCM_TSN2 | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RB3LYP | 6-31+G(D,P) SDD GEN | -2421.79589091; Eh | ||||
11-Mar-2021 | TOL_TSDCO3 | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RB3LYP | 6-31+G(D,P) SDD GEN | -2312.27109816; Eh | ||||
11-Mar-2021 | TOL_TSDCO2 | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RB3LYP | 6-31+G(D,P) SDD GEN | -2312.27188179; Eh |
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- 1688 Gaussian