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. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 29-May-2024 | /long-FOMe-X-OMe rev_frq_ts_FOMe-ipso-AO-pA_1_2_1282198_out | Swart, Marcel | ADF; 2019; 304 | Single point Quild | S12g-x PBEc | TZ2P | - | |||
| 29-May-2024 | /long-FOMe-X-OMe rev_frq_ts_FOMe-ipso-FG-pA_1_2_1282760_out | Swart, Marcel | ADF; 2019; 304 | Single point Quild | S12g-x PBEc | TZ2P | - | |||
| 29-May-2024 | /long-FOMe-X-OMe rev_frq_ts_FOMe-ipso-GH-pA_1_2_1282768_out | Swart, Marcel | ADF; 2019; 304 | Single point Quild | S12g-x PBEc | TZ2P | - | |||
| 29-May-2024 | /long-FOMe-X-OMe rev_frq_ts_FOMe-ipso-OF-pA_1_2_1286011_out | Swart, Marcel | ADF; 2019; 304 | Single point Quild | S12g-x PBEc | TZ2P | - | |||
| 29-May-2024 | /long-FOMe-X-OMe ts_FOMe-gamma-AB-pA_1_2_1281136_out | Swart, Marcel | ADF; 2019; 304 | Single point Quild | S12g-x PBEc | TZ2P | - | |||
| 29-May-2024 | /long-FOMe-X-OMe ts_FOMe-gamma-BC-pA_1_2_1303652_out | Swart, Marcel | ADF; 2019; 304 | Single point Quild | S12g-x PBEc | TZ2P | - | |||
| 29-May-2024 | /long-FOMe-X-OMe ts_FOMe-gamma-CD-pA_1_2_1281140_out | Swart, Marcel | ADF; 2019; 304 | Single point Quild | S12g-x PBEc | TZ2P | - | |||
| 29-May-2024 | /long-FOMe-X-OMe ts_FOMe-gamma-mixOB-pA_1_2_1285463_out | Swart, Marcel | ADF; 2019; 304 | Single point Quild | S12g-x PBEc | TZ2P | - | |||
| 29-May-2024 | /long-FOMe-X-OMe ts_FOMe-ipso-AO-pA_1_2_1281142_out | Swart, Marcel | ADF; 2019; 304 | Single point Quild | S12g-x PBEc | TZ2P | - | |||
| 29-May-2024 | /long-FOMe-X-OMe ts_FOMe-ipso-FG-pA_1_2_1281144_out | Swart, Marcel | ADF; 2019; 304 | Single point Quild | S12g-x PBEc | TZ2P | - | |||
| 29-May-2024 | /long-FOMe-X-OMe ts_FOMe-ipso-GH-pA_1_2_1281148_out | Swart, Marcel | ADF; 2019; 304 | Single point Quild | S12g-x PBEc | TZ2P | - | |||
| 29-May-2024 | /long-FOMe-X-OMe ts_FOMe-ipso-OF-pA_1_2_1285645_out | Swart, Marcel | ADF; 2019; 304 | Single point Quild | S12g-x PBEc | TZ2P | - | |||
 | 17-Jan-2020 | m2_opt_frq | Swart, Marcel | ADF; 2017 | Single point TS Quild | DFT | TZ2P | - | |||
 | 17-Jan-2020 | m3_opt_frq | Swart, Marcel | ADF; 2017 | Single point TS Quild | DFT | TZ2P | - | |||
 | 4-Oct-2021 | /monocopper monoCu_A_frq | Swart, Marcel | ADF; 2017 | Single point | S12g-x PBEc | TZ2P | - | |||
 | 4-Oct-2021 | /monocopper monoCu_A_opt | Swart, Marcel | ADF; 2017 | Single point Quild | S12g-x PBEc | TZ2P | - | |||
 | 4-Oct-2021 | /monocopper monoCu_Aox_frq | Swart, Marcel | ADF; 2017 | Single point | S12g-x PBEc | TZ2P | - | |||
 | 4-Oct-2021 | /monocopper monoCu_Aox_opt | Swart, Marcel | ADF; 2017 | Single point Quild | S12g-x PBEc | TZ2P | - | |||
 | 4-Oct-2021 | /monocopper monoCu_B_frq | Swart, Marcel | ADF; 2017 | Single point | S12g-x PBEc | TZ2P | - | |||
 | 4-Oct-2021 | /monocopper monoCu_B_opt | Swart, Marcel | ADF; 2017 | Single point Quild | S12g-x PBEc | TZ2P | - |