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. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 11-Oct-2023 | Zr-Cl-(OH)3 | Solé-Daura, Albert | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | LANL2DZ 6-31G(D,P) GEN | -3707.28062582; Eh | |||
 | 11-Oct-2023 | Zr-(OH)5 | Solé-Daura, Albert | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | LANL2DZ 6-31G(D,P) GEN | -3322.40547471; Eh | |||
 | 11-Oct-2023 | Zr-(OH)3 | Solé-Daura, Albert | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | LANL2DZ 6-31G(D,P) GEN | -3323.34277224; Eh | |||
 | 11-Oct-2023 | Zr-(OH)4 | Solé-Daura, Albert | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | LANL2DZ 6-31G(D,P) GEN | -3322.88199105; Eh | |||
 | 11-Oct-2023 | Zr6-Cl2-(OH)2 | Solé-Daura, Albert | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | LANL2DZ 6-31G(D,P) GEN | -4091.67731538; Eh | |||
 | 11-Oct-2023 | Zr6-Cl3-OH | Solé-Daura, Albert | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | LANL2DZ 6-31G(D,P) GEN | -4476.07415180; Eh | |||
 | 11-Oct-2023 | Zr6-Cl3 | Solé-Daura, Albert | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | LANL2DZ 6-31G(D,P) GEN | -4476.52711583; Eh |
Results 11-17 of 17 (Search time: 0.001 seconds).
Discover
Subject
- 17 phosphoester
- 17 Zr
- 17 Zr-oxo clusters