Browsing by Subject Hydrolysis
Showing results 1 to 20 of 44
next >
| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 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)3_TZ | Solé-Daura, Albert | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RB3LYP | 6-311G(D,P) GEN | -3324.3921983; 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 | Zr-(OH)4_TZ | Solé-Daura, Albert | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RB3LYP | 6-311G(D,P) GEN | -3323.9340236; 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)5_TZ | Solé-Daura, Albert | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RB3LYP | 6-311G(D,P) GEN | -3323.4606168; Eh | |||
 | 11-Oct-2023 | Zr-(OH)6 | Solé-Daura, Albert | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | LANL2DZ 6-31G(D,P) GEN | -3321.92511941; Eh | |||
 | 11-Oct-2023 | Zr-(OH)6_TZ | Solé-Daura, Albert | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RB3LYP | 6-311G(D,P) GEN | -3322.983817; Eh | |||
 | 11-Oct-2023 | Zr-(OH)7 | Solé-Daura, Albert | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | LANL2DZ 6-31G(D,P) GEN | -3321.43383732; Eh | |||
 | 11-Oct-2023 | Zr-(OH)7_TZ | Solé-Daura, Albert | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RB3LYP | 6-311G(D,P) GEN | -3322.4970672; Eh | |||
 | 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-Cl-(OH)3_TZ | Solé-Daura, Albert | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RB3LYP | 6-311G(D,P) GEN | -3708.339947; Eh | |||
 | 11-Oct-2023 | Zr-Cl2-OH | Solé-Daura, Albert | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | LANL2DZ 6-31G(D,P) GEN | -4092.13299451; Eh | |||
 | 11-Oct-2023 | Zr6-Cl-(OH)2 | Solé-Daura, Albert | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | LANL2DZ 6-31G(D,P) GEN | -3707.73819674; Eh | |||
 | 11-Oct-2023 | Zr6-Cl-(OH)2_TZ | Solé-Daura, Albert | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RB3LYP | 6-311G(D,P) GEN | -3708.7949656; 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-Cl2-(OH)2_TZ | Solé-Daura, Albert | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RB3LYP | 6-311G(D,P) GEN | -4092.7437765; Eh | |||
 | 11-Oct-2023 | Zr6-Cl2-OH_TZ | Solé-Daura, Albert | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RB3LYP | 6-311G(D,P) GEN | -4093.1969413; 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 | |||
 | 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 |