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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 11-Oct-2023 | Zr6-S_TZ | Solé-Daura, Albert | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RB3LYP | 6-311G(D,P) GEN | -4484.7785039; Eh | |||
 | 11-Oct-2023 | Zr6-S | Solé-Daura, Albert | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | LANL2DZ 6-31G(D,P) GEN | -4483.49127885; 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 | 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 | Zr6-Cl3-OH_TZ | Solé-Daura, Albert | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RB3LYP | 6-311G(D,P) GEN | -4477.1478733; 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)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-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-(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 | 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 |
Results 21-30 of 44 (Search time: 0.0 seconds).