Browsing by Author Swart, Marcel
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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 4-Oct-2021 | /etoh4_dicopper etoh4_diCu_F_frq | Swart, Marcel | ADF; 2017 | Single point | S12g-x PBEc | TZ2P | - | |||
 | 4-Oct-2021 | /etoh4_dicopper etoh4_diCu_F_opt | Swart, Marcel | ADF; 2017 | Single point Quild | S12g-x PBEc | TZ2P | - | |||
 | 4-Oct-2021 | /etoh4_dicopper etoh4_diCu_F_uv | Swart, Marcel | ADF; 2017 | Single point | S12g-x PBEc | TZ2P | - | |||
 | 4-Oct-2021 | /etoh4_dicopper etoh4_diCu_G-XRAY_frq | Swart, Marcel | ADF; 2017 | Single point | S12g-x PBEc | TZ2P | - | |||
 | 4-Oct-2021 | /etoh4_dicopper etoh4_diCu_G-XRAY_opt | Swart, Marcel | ADF; 2017 | Single point Quild | S12g-x PBEc | TZ2P | - | |||
 | 4-Oct-2021 | /etoh4_dicopper etoh4_diCu_G-XRAY_uv | Swart, Marcel | ADF; 2017 | Single point | S12g-x PBEc | TZ2P | - | |||
 | 20-Oct-2023 | frq_c-stilbene_0_1_2219910_out | Swart, Marcel | ADF; 2019; 304 | Single point | 4. 2. 1 | TZ2P | - | |||
 | 20-Oct-2023 | frq_c-stilbeneO_0_1_2219911_out | Swart, Marcel | ADF; 2019; 304 | Single point | 4. 2. 1 | TZ2P | - | |||
 | 16-Dec-2020 | frq_c1_1_1 | Swart, Marcel | ADF; 2019; 304 | Single point | S12g-x PBEc | TZ2P | - | |||
 | 16-Dec-2020 | frq_c1_1_3 | Swart, Marcel | ADF; 2019; 304 | Single point | S12g-x PBEc | TZ2P | - | |||
 | 16-Dec-2020 | frq_c1_1_5 | Swart, Marcel | ADF; 2019; 304 | Single point | S12g-x PBEc | TZ2P | - | |||
 | 30-Jan-2022 | frq_c2-bu4n_0_6_inp | Swart, Marcel | ADF; 2019 | Single point | S12g-x PBEc | TZ2P | - | |||
 | 30-Jan-2022 | frq_c2-bu4nOX_1_1_inp | Swart, Marcel | ADF; 2019 | Single point | S12g-x PBEc | TZ2P | - | |||
 | 30-Jan-2022 | frq_c2-bu4nRD_-1_5_inp | Swart, Marcel | ADF; 2019; 304 | Single point | S12g-x PBEc | TZ2P | - | |||
 | 30-Jan-2022 | frq_c2_-1_6_inp | Swart, Marcel | ADF; 2019; 304 | Single point | S12g-x PBEc | TZ2P | - | |||
 | 16-Dec-2020 | frq_c2_2_1 | Swart, Marcel | ADF; 2019; 304 | Single point | S12g-x PBEc | TZ2P | - | |||
 | 16-Dec-2020 | frq_c2_2_3 | Swart, Marcel | ADF; 2019; 304 | Single point | S12g-x PBEc | TZ2P | - | |||
 | 16-Dec-2020 | frq_c2_2_5 | Swart, Marcel | ADF; 2019; 304 | Single point | S12g-x PBEc | TZ2P | - | |||
 | 30-Jan-2022 | frq_c4_0_1_inp | Swart, Marcel | ADF; 2019; 304 | Single point | S12g-x PBEc | TZ2P | - | |||
 | 20-Oct-2023 | frq_CH_0_1_2219909_out | Swart, Marcel | ADF; 2019; 304 | Single point | 4. 2. 1 | TZ2P | - |