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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 18-Dec-2025 | I2-Obridge | Masip, Albert | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | DEF2SVP GEN | -1991.46135308; Eh | |||
| 18-Dec-2025 | TS1-Oterminal | Masip, Albert | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization TS | RB3LYP | DEF2SVP GEN | -1915.04343546; Eh | |||
| 18-Dec-2025 | TS1-Oterminal | Masip, Albert | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization TS | RB3LYP | DEF2SVP GEN | -1991.66551526; Eh | |||
| 18-Dec-2025 | TS1-Obridge | Masip, Albert | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization TS | RB3LYP | DEF2SVP GEN | -1915.07950696; Eh | |||
| 18-Dec-2025 | TS1-Obridge | Masip, Albert | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization TS | RB3LYP | DEF2SVP GEN | -1991.46090899; Eh | |||
| 18-Dec-2025 | mo6-o17-Obridge | Masip, Albert | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | - | DEF2SVP | -1991.69659883; Eh | |||
| 18-Dec-2025 | TS1-Oterminal | Masip, Albert | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization TS | RB3LYP | DEF2SVP GEN | -1991.44127950; Eh | |||
 | 29-Oct-2025 | /SF/SF_sp ts_f_1ts1o | Villares, Mario | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RwB97XD | GEN | -919.8880102; Eh | |||
 | 29-Oct-2025 | /SF/SF_sp ts_f_1ts1n | Villares, Mario | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RwB97XD | GEN | -919.880074; Eh | |||
 | 29-Oct-2025 | /SF/SF_sp f_1int1o | Villares, Mario | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RwB97XD | GEN | -919.9336783; 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