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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 23-Apr-2018 | /ADF17_calculations/electrochemistry Siii_red2 | Roser, Morales | ADF; 2017 | Geometry optimization | DFT | TZP | -26.67730035; Eh | |||
 | 20-Jul-2018 | /Cr2Ni/Exp CASSCF_10_10_S=1 | Spivak, Mariano | Molcas; 8.0 | Single point | CASSCF | - | - | |||
 | 20-Jul-2018 | /Cr2Zn/Exp seward | Spivak, Mariano | Molcas; 8.0 | Single point | - | - | - | |||
 | 20-Jul-2018 | /Cr2Ni/Exp seward | Spivak, Mariano | Molcas; 8.0 | Single point | - | - | - | |||
 | 21-Jul-2016 | Sc2C2@Cs(hept)-C88_orientation_2 | Abella, Laura | ADF; 2012; 01 | Geometry optimization | DFT | TZP | -29.13411640; Eh | |||
 | 21-Jul-2016 | Sc2C2@C2v(15)-C86 | Abella, Laura | ADF; 2012; 01 | Geometry optimization | DFT | TZP | -28.48499152; Eh | |||
 | 21-Jul-2016 | Sc2C2@C2v(9)-C86 | Abella, Laura | ADF; 2012; 01 | Geometry optimization | DFT | TZP | -28.49239308; Eh | |||
 | 21-Jul-2016 | Sc2C2@Cs(32)-C88 | Abella, Laura | ADF; 2012; 01 | Geometry optimization | DFT | TZP | -29.14522639; Eh | |||
 | 20-Jul-2018 | /Cr2Ni/230 Geometry_optimization | Spivak, Mariano | ADF; 2013; 01 | Geometry optimization | DFT | TZP; DZP | -20.96003827; Eh | |||
 | 23-Apr-2018 | /ADF17_calculations/Opt Si_opt | Roser, Morales | ADF; 2017 | Geometry optimization | DFT | TZP | -26.40950289; Eh |
Results 151-160 of 2546 (Search time: 0.0 seconds).
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Subject
- 186 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