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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 18-Apr-2017 | /wB97xD Na | Mateo, Anna | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RwB97XD | - | -162.174194676; Eh | |||
| 18-Apr-2017 | /wB97xD TS2_with_OPh_bis | Mateo, Anna | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RwB97XD | LanL2DZ; 6-311G** | -2316.62325503; Eh | |||
| 18-Apr-2017 | /wB97xD TS1_mono | Mateo, Anna | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RwB97XD | LanL2DZ; 6-311G** | -961.844047666; Eh | |||
| 18-Apr-2017 | /wB97xD TS_form_adduct | Mateo, Anna | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RwB97XD | - | -1055.83565138; Eh | |||
 | 30-Jan-2019 | /Solv_Opt/wB97XD/TS_isom TS_isom | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RwB97XD | 6-311G** | -1690.95828039; Eh | |||
 | 30-Jan-2019 | /Solv_Opt/wB97XD/TS1 TS1 | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RwB97XD | 6-311G** | -1502.36363016; Eh | |||
 | 30-Jan-2019 | /Solv_Opt/wB97XD/TS2 TS2 | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RwB97XD | 6-311G** | -1690.95801828; Eh | |||
 | 30-Jan-2019 | /Solv_Opt/wB97XD/TS3 TS3 | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RwB97XD | 6-311G** | -1690.95469869; Eh | |||
 | 1-Dec-2017 | /Racemization/TS_H/TS TS | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RwB97XD | - | -2026.91332746; Eh | |||
 | 1-Dec-2017 | /Racemization/TS_Rac TS_Rac | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RwB97XD | - | -456.389672738; Eh |
Results 11-20 of 242 (Search time: 0.002 seconds).