1. Universitat Rovira i Virgili

Search        

Start a new search
Add filters:

Use filters to refine the search results.

Collection hits:
Collection Name
Methane catalytic amination via a detected copper-nitrene intermediate
Item hits:
PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
Login required13-May-2025ibInt5O_singletBesora, MariaGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumRB3LYPLANL2DZ 6-31G(D) GENECP-2434.08121344; Eh
Login required13-May-2025ipMECP4-5_tripletBesora, MariaGaussian; 16; ES64L-G16RevA.03Single point StructureUB3LYPLANL2DZ 6-31G(D) GENECP-2394.64914544; Eh
Login required13-May-2025ipMECP4-5_singletBesora, MariaGaussian; 16; ES64L-G16RevA.03Single point StructureRB3LYPLANL2DZ 6-31G(D) GENECP-2394.64911823; Eh
Login required13-May-2025MECP3N_singletBesora, MariaGaussian; 16; ES64L-G16RevA.03Single point StructureRB3LYPLANL2DZ 6-31G(D) GENECP-2275.46631366; Eh
Login required13-May-2025TS3-5_singletBesora, MariaGaussian; 16; ES64L-G16RevA.03Geometry optimization TSRB3LYPLANL2DZ 6-31G(D) GENECP-2315.98196011; Eh
Login required13-May-2025tbInt4ON_ossBesora, MariaGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumUB3LYPLANL2DZ 6-31G(D) GENECP-2433.9691218; Eh
Login required13-May-2025ibTS3-5_singlet_MINBesora, MariaGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumRB3LYPLANL2DZ 6-31G(D) GENECP-2433.95907259; Eh
Login required13-May-2025tpTS3-5ON_singletBesora, MariaGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumRB3LYPLANL2DZ 6-31G(D) GENECP-2394.63034554; Eh
Login required13-May-2025tpInt4ON_tripletBesora, MariaGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumUB3LYPLANL2DZ 6-31G(D) GENECP-2394.65132270; Eh
Results 1671-1680 of 2579 (Search time: 0.001 seconds).

Discover