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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 29-Oct-2025 | /self_act_st_cycpr/self_act_st_cycpr_opt sing_MECP_s8_cyclopropanone | Villares, Mario | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | UwB97XD | GEN | -3607.437496; Eh | |||
 | 29-Oct-2025 | /self_act_st_cycpr/self_act_st_cycpr_opt tri_MECP_s8_cyclopropanone | Villares, Mario | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RwB97XD | GEN | -3607.4370967; Eh |
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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