Browsing by Subject Density Functional Approximations
Showing results 61 to 80 of 84
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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 11-Nov-2019 | Complex_6_HS_b3lyp | Vlahovic, Filip | ADF; 2013; 01 | Single point Quild | DFT | TZ2P | - | |||
 | 11-Nov-2019 | Complex_6_HS_bp86 | Vlahovic, Filip | ADF; 2013; 01 | Single point Quild | DFT | TZP; DZP | - | |||
 | 11-Nov-2019 | Complex_6_HS_lda | Vlahovic, Filip | ADF; 2013; 01 | Single point Quild | DFT | TZ2P | - | |||
 | 11-Nov-2019 | Complex_6_HS_pbe | Vlahovic, Filip | ADF; 2013; 01 | Single point Quild | DFT | TZ2P | - | |||
 | 11-Nov-2019 | Complex_6_HS_s12g | Vlahovic, Filip | ADF; 2013; 01 | Single point Quild | DFT | TZ2P | - | |||
 | 11-Nov-2019 | Complex_6_HS_s12h | Vlahovic, Filip | ADF; 2013; 01 | Single point Quild | DFT | TZ2P | - | |||
 | 11-Nov-2019 | Complex_7_HS_b3lyp | Vlahovic, Filip | ADF; 2013; 01 | Single point Quild | DFT | TZ2P | - | |||
 | 11-Nov-2019 | Complex_7_HS_bp86 | Vlahovic, Filip | ADF; 2013; 01 | Single point Quild | DFT | TZP; DZP | - | |||
 | 11-Nov-2019 | Complex_7_HS_lda | Vlahovic, Filip | ADF; 2013; 01 | Single point Quild | DFT | TZ2P | - | |||
 | 11-Nov-2019 | Complex_7_HS_pbe | Vlahovic, Filip | ADF; 2016 | Single point Quild | DFT | TZ2P | - | |||
 | 11-Nov-2019 | Complex_7_HS_s12g | Vlahovic, Filip | ADF; 2013; 01 | Single point Quild | DFT | TZ2P | - | |||
 | 11-Nov-2019 | Complex_7_HS_s12h | Vlahovic, Filip | ADF; 2013; 01 | Single point Quild | DFT | TZ2P | - | |||
 | 11-Nov-2019 | Complex_8_HS_b3lyp | Vlahovic, Filip | ADF; 2013; 01 | Single point Quild | DFT | TZ2P | - | |||
 | 11-Nov-2019 | Complex_8_HS_bp86 | Vlahovic, Filip | ADF; 2013; 01 | Single point Quild | DFT | TZP; DZP | - | |||
 | 11-Nov-2019 | Complex_8_HS_lda | Vlahovic, Filip | ADF; 2013; 01 | Single point Quild | DFT | TZ2P | - | |||
 | 11-Nov-2019 | Complex_8_HS_pbe | Vlahovic, Filip | ADF; 2013; 01 | Single point Quild | DFT | TZ2P | - | |||
 | 11-Nov-2019 | Complex_8_HS_s12g | Vlahovic, Filip | ADF; 2013; 01 | Single point Quild | DFT | TZ2P | - | |||
 | 11-Nov-2019 | Complex_8_HS_s12h | Vlahovic, Filip | ADF; 2013; 01 | Single point Quild | DFT | TZ2P | - | |||
 | 11-Nov-2019 | Complex_9_HS_b3lyp | Vlahovic, Filip | ADF; 2013; 01 | Geometry optimization Quild | DFT | TZ2P | - | |||
 | 11-Nov-2019 | Complex_9_HS_bp86 | Vlahovic, Filip | ADF; 2013; 01 | Single point Quild | DFT | TZP; DZP | - |