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 | 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 |
Results 1-10 of 22 (Search time: 0.0 seconds).
Discover
Subject
- 22 phosphoester