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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 29-Sep-2020 | DSiBOD_CH2Cl2 | Masip, Albert | ADF; 2017 | Single point | B3LYP | TZ2P | - | |||
 | 29-Sep-2020 | DSiBOD_MeCN | Masip, Albert | ADF; 2017 | Single point | B3LYP | TZ2P | - | |||
 | 29-Sep-2020 | DSiBOD_DMF | Masip, Albert | ADF; 2017 | Single point | B3LYP | TZ2P | - | |||
 | 10-Dec-2018 | d01-a3pmo12-opt-pcm-1e_com | Lang, Zhong Ling | Gaussian; 09; EM64L-G09RevA.02 | Geometry optimization Structure | UB3LYP | - | -4163.34850905; Eh | |||
| 10-Dec-2018 | d01-a3pmo12-opt-pcm_com | Lang, Zhong Ling | Gaussian; 09; EM64L-G09RevA.02 | Geometry optimization Structure | RB3LYP | - | -4163.19533810; Eh | |||
 | 14-May-2019 | /1-2 CF-U2-triplet | Moreno Vicente, Antonio | ADF; 2017 | Geometry optimization | DFT | TZP | -43.88471036; Eh | |||
 | 11-Dec-2017 | C72Cl4 | Moreno Vicente, Antonio | ADF; 2013; 01 | Geometry optimization | DFT | TZP | -23.45098724; Eh | |||
 | 7-May-2019 | Three_MIIA | Azmani, Khalid | Mopac; 2016; 16.093L 64BITS | Geometry optimization | PM6 | - | -4819.618085616211; nonsi:hartree | |||
 | 7-May-2019 | Two_MIIA | Azmani, Khalid | Mopac; 2016; 16.093L 64BITS | Geometry optimization | PM6 | - | -4184.284151457825; nonsi:hartree | |||
 | 29-Sep-2020 | KSiBOD_CH2Cl2 | Masip, Albert | ADF; 2017 | Single point | BP86 | TZP | - |
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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