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. |
---|---|---|---|---|---|---|---|---|---|---|---|
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 | ||||
17-Jul-2019 | Fluorobenzene | Mateo, Ana | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RwB97XD | 6-311G(D,P) | -331.465126634; Eh | ||||
21-Jun-2019 | /wB97X-D Prev_benzofuran2 | Mateo, Ana | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RwB97XD | LanL2DZ; 6-311G** | -1712.95757916; Eh | ||||
21-Jun-2019 | /wB97X-D Int-Ni-pirrol | Mateo, Ana | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RwB97XD | LanL2DZ; 6-311G** | -1693.11767900; Eh |
Results 2341-2350 of 2997 (Search time: 0.004 seconds).