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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 18-Dec-2025 | mo6-h2o-Obridge | Masip, Albert | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | DEF2SVP GEN | -1991.70013279; Eh | |||
| 18-Dec-2025 | mo6-h2o-Obridge | Masip, Albert | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | DEF2SVP GEN | -1915.10774451; Eh | |||
| 18-Dec-2025 | I3-Oterminal | Masip, Albert | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | DEF2SVP GEN | -1991.68466062; Eh | |||
| 18-Dec-2025 | I2-Oterminal | Masip, Albert | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | DEF2SVP GEN | -1991.66753459; Eh | |||
| 18-Dec-2025 | I3-Obridge | Masip, Albert | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | DEF2SVP GEN | -1915.08810580; Eh | |||
| 18-Dec-2025 | I1-Obridge | Masip, Albert | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | DEF2SVP GEN | -1991.68194769; Eh | |||
| 18-Dec-2025 | I1-Obridge | Masip, Albert | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | DEF2SVP GEN | -1915.08814224; Eh | |||
| 18-Dec-2025 | I2-Obridge | Masip, Albert | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | DEF2SVP GEN | -1915.07989484; Eh | |||
| 18-Dec-2025 | TS2-Oterminal | Masip, Albert | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization TS | RB3LYP | DEF2SVP GEN | -1991.41760538; Eh | |||
| 18-Dec-2025 | TS2-Obridge | Masip, Albert | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization TS | RB3LYP | DEF2SVP GEN | -1991.67131495; 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