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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
29-Oct-2019 | ts_conc_to_a_hemicarb | Garay Ruiz, Diego | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RB97D3 | 6-311G(D,P) | -3226.43382560; Eh | ||||
29-Oct-2019 | ts_to_a_alk | Garay Ruiz, Diego | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RB97D3 | 6-311G(D,P) | -3037.88329665; Eh | ||||
29-Oct-2019 | ts_am_to_a_hemicarb | Garay Ruiz, Diego | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RB97D3 | 6-311G(D,P) | -3226.43479010; Eh | ||||
29-Oct-2019 | ts2_am_alk | Garay Ruiz, Diego | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RB97D3 | 6-311G(D,P) | -3037.88632158; Eh | ||||
29-Oct-2019 | ts_am_cycl | Garay Ruiz, Diego | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RB97D3 | 6-311G(D,P) | -3226.43643597; Eh | ||||
29-Oct-2019 | conc_ts2_to_am_hemicarb | Garay Ruiz, Diego | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RB97D3 | 6-311G(D,P) | -3226.42579384; Eh | ||||
29-Oct-2019 | ts_h_migr_a_am | Garay Ruiz, Diego | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RB97D3 | 6-311G(D,P) | -3037.88716540; Eh | ||||
18-Feb-2021 | /Ethanol TS_Decomp | Garay Ruiz, Diego | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RwB97XD | 6-311G(D,P) | -670.518045459; Eh | ||||
18-Feb-2021 | /Ethanol TS_Py_Addition | Garay Ruiz, Diego | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RwB97XD | 6-311G(D,P) | -670.499339255; Eh | ||||
18-Feb-2021 | /Formamide TS_Peroxo_Break | Garay Ruiz, Diego | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RwB97XD | 6-311G(D,P) | -670.356984977; Eh |
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