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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
11-Mar-2021 | TOL_TSDCO | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RB3LYP | 6-31+G(D,P) SDD GEN | -2312.25817236; Eh | ||||
11-Mar-2021 | TOL_TSN2 | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RB3LYP | 6-31+G(D,P) SDD GEN | -2421.78496239; Eh | ||||
20-Nov-2021 | simnh2-pdph3 | Morán, Lucía | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RB3LYP | 6-31+G* SDD GENECP | -698.545399667; Eh | ||||
30-Sep-2021 | /Water/TS_water ch3c6h5-sh-ts_6311+Gd | Morán, Lucía | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization TS | RB3LYP | 6-311+G(D) | -670.465399720; Eh | ||||
11-Mar-2021 | DCM_TS4 | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RB3LYP | 6-31+G(D,P) SDD GEN | -2312.26852936; Eh | ||||
11-Mar-2021 | DCM_TSDCO3 | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RB3LYP | 6-31+G(D,P) SDD GEN | -2312.27972372; Eh | ||||
11-Mar-2021 | DCM_TSDCO2 | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RB3LYP | 6-31+G(D,P) SDD GEN | -2312.28176016; Eh | ||||
11-Mar-2021 | DCM_TSDCO | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RB3LYP | 6-31+G(D,P) SDD GEN | -2312.27070328; Eh | ||||
11-Mar-2021 | TOL_TSHOMO | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RB3LYP | 6-31+G(D,P) SDD GEN | -2787.03968098; Eh | ||||
11-Mar-2021 | TOL_TS5 | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RB3LYP | 6-31+G(D,P) SDD GEN | -2312.25881089; Eh |
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- 1688 Gaussian