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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 22-Feb-2023 | H2PV14 | Masip, Albert | ADF; 2019; 306 | Geometry optimization | PBE0 == Not Default == | TZ2P | -24.67639148; Eh | |||
 | 22-Feb-2023 | HPV14 | Masip, Albert | ADF; 2019; 306 | Geometry optimization | PBE0 == Not Default == | TZ2P | -23.96123699; Eh | |||
 | 22-Feb-2023 | PV14 | Masip, Albert | ADF; 2019; 306 | Geometry optimization | PBE0 == Not Default == | TZ2P | -23.23927949; Eh | |||
 | 22-Feb-2023 | Benzylaminium | Masip, Albert | ADF; 2019; 306 | Geometry optimization | BP86 | TZ2P | -3.78038169; Eh | |||
 | 22-Feb-2023 | PV14_(freq) | Masip, Albert | ADF; 2019; 306 | Frequencies | PBE0 == Not Default == | TZ2P | - | |||
 | 27-Jul-2025 | Tetramer | Masip, Albert | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RZINDO; CIS | VSTO-6G STO-3G | -1344.8458703; Eh | |||
| 27-Jul-2025 | Nonamer | Masip, Albert | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RZINDO; CIS | VSTO-6G STO-3G | -3026.1708299; Eh | |||
| 27-Jul-2025 | Monomer | Masip, Albert | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RZINDO; CIS | VSTO-6G STO-3G | -336.266896; Eh | |||
| 27-Jul-2025 | Ground-State | Masip, Albert | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | UPBEPBE | DEF2SVP GEN | -9128.4946798; Eh | |||
| 27-Jul-2025 | Excited-State | Masip, Albert | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | UPBEPBE | DEF2SVP GEN | -9128.39342238; 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