Browsing by Author Swart, Marcel
Showing results 378 to 397 of 517
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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 30-Jan-2022 | opt_c2-lithf_0_4_inp | Swart, Marcel | ADF; 2019; 304 | Single point Quild | S12g-x PBEc | TZ2P | - | |||
 | 30-Jan-2022 | opt_c2-lithf_0_6_inp | Swart, Marcel | ADF; 2019; 304 | Single point Quild | S12g-x PBEc | TZ2P | - | |||
 | 30-Jan-2022 | opt_c2_-1_2_inp | Swart, Marcel | ADF; 2019; 304 | Single point Quild | S12g-x PBEc | TZ2P | - | |||
 | 30-Jan-2022 | opt_c2_-1_4_inp | Swart, Marcel | ADF; 2019; 304 | Single point Quild | S12g-x PBEc | TZ2P | - | |||
 | 30-Jan-2022 | opt_c2_-1_6_inp | Swart, Marcel | ADF; 2019; 304 | Single point Quild | S12g-x PBEc | TZ2P | - | |||
 | 16-Dec-2020 | opt_c2_2_1 | Swart, Marcel | ADF; 2019; 304 | Single point Quild | S12g-x PBEc | TZ2P | - | |||
 | 16-Dec-2020 | opt_c2_2_3 | Swart, Marcel | ADF; 2019; 304 | Single point Quild | S12g-x PBEc | TZ2P | - | |||
 | 16-Dec-2020 | opt_c2_2_5 | Swart, Marcel | ADF; 2019; 304 | Single point Quild | S12g-x PBEc | TZ2P | - | |||
 | 30-Jan-2022 | opt_c2rh_0_6_inp | Swart, Marcel | ADF; 2019; 304 | Single point Quild | S12g-x PBEc | TZ2P | - | |||
 | 30-Jan-2022 | opt_c3_0_4_inp | Swart, Marcel | ADF; 2019; 304 | Single point Quild | S12g-x PBEc | TZ2P | - | |||
 | 30-Jan-2022 | opt_c3_0_6_inp | Swart, Marcel | ADF; 2019; 304 | Single point Quild | S12g-x PBEc | TZ2P | - | |||
 | 30-Jan-2022 | opt_c4_0_1_inp | Swart, Marcel | ADF; 2019; 304 | Geometry optimization Quild | S12g-x PBEc | TZ2P | - | |||
 | 30-Jan-2022 | opt_c4_0_3_inp | Swart, Marcel | ADF; 2019; 304 | Geometry optimization Quild | S12g-x PBEc | TZ2P | - | |||
 | 30-Jan-2022 | opt_c4_0_5_inp | Swart, Marcel | ADF; 2019; 304 | Single point Quild | S12g-x PBEc | TZ2P | - | |||
 | 20-Oct-2023 | opt_CH_0_1_2219683_out | Swart, Marcel | ADF; 2019; 304 | Single point Quild | 4. 2. 1 | TZ2P | - | |||
 | 20-Oct-2023 | opt_CHol_0_1_1246648_out | Swart, Marcel | ADF; 2019; 304 | Single point Quild | 4. 2. 1 | TZ2P | - | |||
 | 20-Oct-2023 | opt_cycoctA_0_1_2220277_out | Swart, Marcel | ADF; 2019; 304 | Single point Quild | 4. 2. 1 | TZ2P | - | |||
 | 20-Oct-2023 | opt_cycoctO_0_1_1246852_out | Swart, Marcel | ADF; 2019; 304 | Single point Quild | 4. 2. 1 | TZ2P | - | |||
 | 20-Oct-2023 | opt_dfTHIO_0_1_2220274_out | Swart, Marcel | ADF; 2019; 304 | Single point Quild | 4. 2. 1 | TZ2P | - | |||
 | 20-Oct-2023 | opt_dfTHIOO_0_1_1247256_out | Swart, Marcel | ADF; 2019; 304 | Single point Quild | 4. 2. 1 | TZ2P | - |