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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-TS1-intra-prima_TZ | Solé-Daura, Albert | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RB3LYP | 6-311G(D,P) GEN | -4484.7455364; Eh | |||
 | 11-Oct-2023 | Zr6-TS1-inter-prima_TZ | Solé-Daura, Albert | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RB3LYP | 6-311G(D,P) GEN | -4561.2315667; Eh | |||
 | 11-Oct-2023 | Zr6-TS1-inter_TZ | Solé-Daura, Albert | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RB3LYP | 6-311G(D,P) GEN | -4561.2262938; Eh | |||
 | 11-Oct-2023 | Zr6-Pminus_TZ | Solé-Daura, Albert | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RB3LYP | 6-311G(D,P) GEN | -4048.6543147; Eh | |||
 | 11-Oct-2023 | Zr6-P_TZ | Solé-Daura, Albert | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RB3LYP | 6-311G(D,P) GEN | -4049.1213623; Eh | |||
 | 11-Oct-2023 | Zr6-Pplus_TZ | Solé-Daura, Albert | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RB3LYP | 6-311G(D,P) GEN | -4049.5449515; Eh | |||
 | 11-Oct-2023 | Zr6-TS2_TZ | Solé-Daura, Albert | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RB3LYP | 6-311G(D,P) GEN | -4561.2321537; Eh | |||
 | 11-Oct-2023 | Zr6-I-intra-w_TZ | Solé-Daura, Albert | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RB3LYP | 6-311G(D,P) GEN | -4561.2369911; Eh | |||
 | 11-Oct-2023 | Zr6-I-intra_TZ | Solé-Daura, Albert | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RB3LYP | 6-311G(D,P) GEN | -4484.7682262; Eh | |||
 | 11-Oct-2023 | Zr6-TS1-intra_TZ | Solé-Daura, Albert | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RB3LYP | 6-311G(D,P) GEN | -4484.762703; Eh |
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- 22 Zr
- 22 Zr-oxo clusters