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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 9-Sep-2026 | /Pt-C3N4-Gaussian-B3LPY Pt-C3N4-CHCHCH3-C2 | Pan, Jie | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | LANL2DZ 6-31G** GENECP | -2406.95962175; Eh | |||
| 9-Sep-2026 | /Pt-C3N4-Gaussian-PBE Pt1-C3N4-C3H8-C2 | Pan, Jie | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RPBEPBE | LANL2DZ 6-31G** GENECP | -2405.64305924; Eh | |||
| 9-Sep-2026 | /Pt-C3N4-S(N)-VASP-PBE Pt1-C3N4-S(N)-C3H8-C2 | Pan, Jie | vasp; 5.3.5; 31Mar14 (build Oct 30 2014 12:56:31) complex | Geometry optimization | DFT | - | -531.09737836; eV | |||
| 9-Sep-2026 | /Pt-C3N4-S(C)-VASP-PBE Pt1-C3N4-S(C)-H2 | Pan, Jie | vasp; 5.3.5; 31Mar14 (build Oct 30 2014 12:56:31) complex | Geometry optimization | DFT | - | -481.03833644; eV | |||
| 9-Sep-2026 | /Pt-C3N4-S(N)-VASP-PBE Pt-C3N4-S(N) | Pan, Jie | vasp; 5.3.5; 31Mar14 (build Oct 30 2014 12:56:31) complex | Geometry optimization | DFT | - | -473.79402718; eV | |||
| 9-Sep-2026 | /Pt-C3N4-Gaussian-PBE Pt1-C3N4-CH2CH2CH3-C2 | Pan, Jie | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RPBEPBE | LANL2DZ 6-31G** GENECP | -2405.64990977; Eh |
Results 2961-2966 of 2966 (Search time: 0.002 seconds).
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Subject
- 230 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