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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/Opt Siii_freqs | Roser, Morales | ADF; 2017 | Single point Minimum | DFT | TZP | - | |||
 | 20-Jul-2018 | /Cr2Fe/230 seward | Spivak, Mariano | Molcas; 8.0 | Single point | - | - | - | |||
 | 5-Apr-2016 | /Chapter_5/B3LYP_STAR_OPT (SCH3)Fe(IV)O(Porph)_IS_B3LYP_star | Saureu, Sergi | TURBOMOLE; 6.6 | Geometry optimization | U-DFT | def2-TZVP | -2764.113270489; Eh | |||
 | 5-Apr-2016 | /Chapter_5/B3LYP_STAR_OPT (SH)Fe(IV)O(Porph)_LS_B3LYP_star | Saureu, Sergi | TURBOMOLE; 6.6 | Geometry optimization | U-DFT | def2-TZVP | -2724.844106435; Eh | |||
 | 5-Apr-2016 | /Chapter_4/B3LYP_STAR_OPT Fe(acpa)2_HS_B3LYP_STAR | Saureu, Sergi | TURBOMOLE; 6.6 | Geometry optimization Minimum | U-DFT | def2-TZVP | -2485.798795500; Eh | |||
 | 5-Apr-2016 | /Chapter_4/PBE0_OPT Fe(qsal)2_IS_PBE0 | Saureu, Sergi | TURBOMOLE; 6.6 | Geometry optimization TS | U-DFT | def2-TZVP | -2864.258874143; Eh | |||
 | 23-Apr-2018 | /ADF17_calculations/electrochemistry Siii_ox1 | Roser, Morales | ADF; 2017 | Geometry optimization | DFT | TZP | -26.23374829; Eh | |||
 | 23-Apr-2018 | /ADF17_calculations/Opt Siii_opt | Roser, Morales | ADF; 2017 | Geometry optimization | DFT | TZP | -26.40932045; Eh | |||
 | 23-Apr-2018 | /ADF17_calculations/Opt Sii_opt | Roser, Morales | ADF; 2017 | Geometry optimization | DFT | TZP | -26.40690239; Eh | |||
 | 20-Jul-2018 | /Cr2Fe/Exp CASSCF_14_13_S=6 | Spivak, Mariano | Molcas; 8.0 | Single point | CASSCF | - | - |
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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