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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
20-Aug-2019 | TS3_bis | Mateo, Ana | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RwB97XD | LANL2DZ 6-311G** GEN | -1616.44954509; Eh | ||||
18-Apr-2017 | /wB97xD TS2_adduct_bis | Mateo, Anna | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RwB97XD | LanL2DZ; 6-311G** | -2478.86988373; Eh | ||||
18-Apr-2017 | /wB97xD TS3_mono | Mateo, Anna | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RwB97XD | LanL2DZ; 6-311G** | -1155.32223413; Eh | ||||
18-Apr-2017 | /wB97xD TS2_without_OPh_bis | Mateo, Anna | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RwB97XD | LanL2DZ; 6-311G** | -2009.68772396; Eh | ||||
18-Apr-2017 | /wB97xD TS2_with_OPh_mono | Mateo, Anna | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RwB97XD | LanL2DZ; 6-311G** | -1855.51647499; Eh | ||||
18-Apr-2017 | /wB97xD TS1_bis | Mateo, Anna | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RwB97XD | LanL2DZ; 6-311G** | -1422.98739769; Eh | ||||
18-Apr-2017 | /wB97xD TS2_without_OPh_mono | Mateo, Anna | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RwB97XD | LanL2DZ; 6-311G** | -1548.54463487; Eh | ||||
18-Apr-2017 | /wB97xD TS2_adduct_mono | Mateo, Anna | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RwB97XD | LanL2DZ; 6-311G** | -2017.78088217; Eh | ||||
18-Apr-2017 | /wB97xD TS-iso1_bis | Mateo, Anna | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RwB97XD | LanL2DZ; 6-311G** | -1423.02747531; Eh | ||||
18-Apr-2017 | /wB97xD TS-iso1_mono | Mateo, Anna | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RwB97XD | LanL2DZ; 6-311G** | -961.912128846; Eh |
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