Search
Add filters:
Use filters to refine the search results.
Item hits:
Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
24-Jul-2019 | /pm7/propylene_carbonate ts1 | Garay Ruiz, Diego | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization TS | - | VSTO-6G ZDO | -0.326085461755; Eh | ||||
24-Jul-2019 | /pm7/propylene_carbonate ts2 | Garay Ruiz, Diego | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization TS | - | VSTO-6G ZDO | -0.360386793601; Eh | ||||
24-Jul-2019 | /pm7/toluene ts1 | Garay Ruiz, Diego | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization TS | - | VSTO-6G ZDO | -0.298661818926; Eh | ||||
24-Jul-2019 | /pm7/toluene ts2 | Garay Ruiz, Diego | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization TS | - | VSTO-6G ZDO | -0.333409097173; Eh | ||||
18-Feb-2021 | /BenzylAlcohol TS_Peroxo_Break | Garay Ruiz, Diego | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RwB97XD | 6-311G(D,P) | -670.361930770; Eh | ||||
18-Feb-2021 | /BenzylAlcohol TS_Decomp | Garay Ruiz, Diego | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RwB97XD | 6-311G(D,P) | -670.514969057; Eh | ||||
18-Feb-2021 | /Chloroform TS_Py_Addition | Garay Ruiz, Diego | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RwB97XD | 6-311G(D,P) | -670.491852061; Eh | ||||
18-Feb-2021 | /Dibutylether TS_Decomp | Garay Ruiz, Diego | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RwB97XD | 6-311G(D,P) | -670.507499568; Eh | ||||
18-Feb-2021 | /Dichloromethane TS_Decomp | Garay Ruiz, Diego | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RwB97XD | 6-311G(D,P) | -670.515499573; Eh | ||||
18-Feb-2021 | /DiMethylSulfoxide TS_Peroxo_Break | Garay Ruiz, Diego | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RwB97XD | 6-311G(D,P) | -670.359287241; Eh |
Results 1-10 of 205 (Search time: 0.002 seconds).
Discover
Subject