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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_sp s9_int3oa | Villares, Mario | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RwB97XD | GEN | -4006.0128273; Eh | |||
 | 29-Oct-2025 | /S9/S9_sp s9_int4o | Villares, Mario | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RwB97XD | GEN | -4006.0122376; Eh | |||
 | 29-Oct-2025 | /S9/S9_sp s9_int3ob | Villares, Mario | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RwB97XD | GEN | -819.9709969; Eh | |||
 | 29-Oct-2025 | /S9/S9_sp s9_ts3ob | Villares, Mario | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RwB97XD | GEN | -819.9601541; Eh | |||
 | 29-Oct-2025 | /S9/S9_sp s9_ts2o | Villares, Mario | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RwB97XD | GEN | -4005.95123; Eh | |||
 | 29-Oct-2025 | /S9/S9_sp s9_int2o | Villares, Mario | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RwB97XD | GEN | -819.968625; Eh | |||
 | 29-Oct-2025 | /S9/S9_sp s9_ts1o | Villares, Mario | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RwB97XD | GEN | -4005.946873; Eh | |||
 | 29-Oct-2025 | /S9/S9_sp ts_s9_ts1n_4 | Villares, Mario | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization TS | RwB97XD | 6-31G(D,P) GEN | -4005.39147483; Eh | |||
 | 29-Oct-2025 | /S9/S9_sp ts_2_s9_ts3oa_5 | Villares, Mario | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RwB97XD | GEN | -4005.9830066; Eh | |||
 | 29-Oct-2025 | /S8F/S8F_sp f8_1ts1o_2 | Villares, Mario | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RwB97XD | GEN | -3707.4244154; Eh |
Results 2291-2300 of 2578 (Search time: 0.002 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