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. |
---|---|---|---|---|---|---|---|---|---|---|---|
![]() | 20-Nov-2020 | Co-O-OH2_TS1B-5_2 | Besora, Maria | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization TS | UB3LYP | LANL2DZ 6-31G(D,P) GENECP | -3986.09675476; Eh | |||
![]() | 20-Nov-2020 | bs1Co4-SK-O-OH2+H2O_TS2-10_11 | Besora, Maria | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization TS | UB3LYP | LANL2DZ 6-31G(D,P) 6-31G GENECP | -7238.99736427; Eh | |||
![]() | 20-Nov-2020 | bs1Fe-O-OH2_TS1B1-5_5 | Besora, Maria | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization TS | UB3LYP | LANL2DZ 6-31G(D,P) 6-31G GENECP | -3964.11737706; Eh | |||
![]() | 20-Nov-2020 | bs1Fe4-SK-O-OH2_TS1T-7_20 | Besora, Maria | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization TS | UB3LYP | LANL2DZ 6-31G(D,P) 6-31G GENECP | -7075.51289733; Eh | |||
![]() | 20-Nov-2020 | bs1Fe4-SK-O-OH2_TS1B-7_20 | Besora, Maria | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization TS | UB3LYP | LANL2DZ 6-31G(D,P) 6-31G GENECP | -7075.50721626; Eh | |||
![]() | 20-Nov-2020 | bs1Fe4-SK-O-OH2_TS2-7_20 | Besora, Maria | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization TS | UB3LYP | LANL2DZ 6-31G(D,P) 6-31G GENECP | -7151.96746490; Eh | |||
![]() | 20-Nov-2020 | Fe4-SK-O-OH2_TS1B-7_20 | Besora, Maria | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization TS | UB3LYP | LANL2DZ 6-31G(D,P) GENECP | -7076.15567806; Eh | |||
![]() | 14-May-2018 | /NbL-H TS_Htransfer_LH | Solé-Daura, Albert | Gaussian; 09; EM64L-G09RevA.02 | Geometry optimization TS | RB3LYP | - | -1901.95000706; Eh | |||
![]() | 20-Nov-2020 | Fe4-SK-O-OH2_TS1T-7_20 | Besora, Maria | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization TS | UB3LYP | LANL2DZ 6-31G(D,P) GENECP | -7076.15647586; Eh | |||
![]() | 10-Mar-2021 | /SILVER/TS 33pin-Ag-TS | Maza Quiroga, Ricardo José | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization TS | RwB97XD | LANL2DZ 6-31G(D,P) GENECP | -2934.48172686; Eh |
Results 11-20 of 170 (Search time: 0.0 seconds).
Discover
Subject