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-Nov-2022 | /TS-C-X-coupling TS-CI-from-2 | Peñas-Defrutos, Marconi N. | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization TS | RwB97XD | GEN | -3054.90364410; Eh | ||||
24-Nov-2022 | /TS-C-X-coupling Displacement-TS-CI-from-4-forward | Peñas-Defrutos, Marconi N. | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RwB97XD | GEN | -1618.12677100; Eh | ||||
24-Nov-2022 | /TS-C-C-coupling TS-CC-from-3 | Peñas-Defrutos, Marconi N. | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization TS | RwB97XD | GEN | -4491.74861157; Eh | ||||
24-Nov-2022 | /Coupling-products Opt-Freq-5 | Peñas-Defrutos, Marconi N. | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RwB97XD | GEN | -158.459152792; Eh | ||||
24-Nov-2022 | /Coupling-products Opt-Freq-AuRfCl | Peñas-Defrutos, Marconi N. | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RwB97XD | GEN | -2044.05362216; Eh | ||||
24-Nov-2022 | /TS-C-X-coupling TS-CI-from-1 | Peñas-Defrutos, Marconi N. | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RwB97XD | GEN | -3054.90101942; Eh | ||||
24-Nov-2022 | /TS-C-X-coupling Displacement-TS-CI-from-4-back | Peñas-Defrutos, Marconi N. | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RwB97XD | GEN | -1618.11444848; Eh | ||||
24-Nov-2022 | /Gold-III-species-and-intermediates Opt-Freq-3Cl | Peñas-Defrutos, Marconi N. | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RwB97XD | GEN | -4940.57448259; Eh | ||||
24-Nov-2022 | /Gold-III-species-and-intermediates Opt-Freq-1 | Peñas-Defrutos, Marconi N. | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RwB97XD | GEN | -3054.96366423; Eh | ||||
24-Nov-2022 | /Coupling-products Opt-Freq-AuRf2 | Peñas-Defrutos, Marconi N. | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RwB97XD | GEN | -3032.12296223; Eh |
Results 31-40 of 77 (Search time: 0.001 seconds).
Discover
Subject