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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 29-Oct-2025 | /S9/S9_opt s9_int3ob | Villares, Mario | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RwB97XD | 6-31G(D,P) GEN | -819.790792678; Eh | ||||
| 29-Oct-2025 | /S9/S9_opt s9_ts5oa | Villares, Mario | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RwB97XD | 6-31G(D,P) GEN | -4005.46855672; Eh | ||||
| 29-Oct-2025 | /S9/S9_opt s9_int1o | Villares, Mario | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RwB97XD | 6-31G(D,P) GEN | -4005.40470337; Eh | ||||
| 29-Oct-2025 | /S9/S9_opt s9_int4o | Villares, Mario | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RwB97XD | 6-31G(D,P) GEN | -4005.47420927; Eh | ||||
| 29-Oct-2025 | /S9/S9_opt s9_int2o | Villares, Mario | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RwB97XD | 6-31G(D,P) GEN | -819.789237694; Eh | ||||
| 29-Oct-2025 | /S9/S9_opt s9_ts1o_2 | Villares, Mario | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization TS | RwB97XD | 6-31G(D,P) GEN | -4005.39753008; Eh | ||||
| 29-Oct-2025 | /S9/S9_sp s9_ts4ob | Villares, Mario | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RwB97XD | GEN | -4005.9782361; Eh | ||||
| 29-Oct-2025 | /S9/S9_sp s9_ts5oa | Villares, Mario | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RwB97XD | GEN | -4006.0056029; Eh | ||||
| 29-Oct-2025 | /S9/S9_sp s9_ts4oa | Villares, Mario | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RwB97XD | GEN | -4006.0069382; Eh | ||||
| 29-Oct-2025 | /S9/S9_sp s9_ts1o_2 | Villares, Mario | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RwB97XD | GEN | -4005.9466617; Eh |
Results 2281-2290 of 2578 (Search time: 0.001 seconds).
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Subject
- 218 Polyoxometalates
- 116 Adsorption
- 91 Fullerenes
- 77 Boron
- 77 Vanadium
- 68 Protonation
- 68 Vanadates
- 61 Bioinorganic chemistry
- 61 Biological activity
- 58 Epoxidation
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Date issued
- 3 2016
Calculation type