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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
21-Jun-2019 | /wB97X-D Prev2-model | Mateo, Ana | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RwB97XD | LanL2DZ; 6-311G** | -1015.03183296; Eh | ||||
21-Jun-2019 | /wB97X-D benzofuran2 | Mateo, Ana | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RwB97XD | 6-311G** | -383.614542593; Eh | ||||
21-Jun-2019 | /wB97X-D React | Mateo, Ana | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RwB97XD | 6-311G** | -363.789770120; Eh | ||||
17-Jul-2019 | Int2_1mono | Mateo, Ana | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RwB97XD | LANL2DZ 6-311G** GEN | -1155.31795408; Eh | ||||
17-Jul-2019 | TS3_mono | Mateo, Ana | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RwB97XD | LANL2DZ 6-311G** GEN | -1155.32223413; Eh | ||||
17-Jul-2019 | TS1_bis | Mateo, Ana | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RwB97XD | LANL2DZ 6-311G** GEN | -1422.98739769; Eh | ||||
17-Jul-2019 | TS-iso1_mono | Mateo, Ana | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RwB97XD | LANL2DZ 6-311G** GEN | -961.912128846; Eh | ||||
17-Jul-2019 | 1Int-cis_bis | Mateo, Ana | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RwB97XD | LANL2DZ 6-311G** GEN | -1423.06036328; Eh | ||||
17-Jul-2019 | Int1_2_mono | Mateo, Ana | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RwB97XD | LANL2DZ 6-311G** GEN | -961.917007379; Eh | ||||
17-Jul-2019 | Int1_1_mono | Mateo, Ana | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RwB97XD | LANL2DZ 6-311G** GEN | -961.914571172; Eh |
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