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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
20-Oct-2023 | frq_sc_2_1_2219619_out | Swart, Marcel | ADF; 2019; 304 | Single point | 4. 2. 1 | TZ2P | - | ||||
20-Oct-2023 | frq_ts_ts2-ic-c-stilbene_2_3_1247289_out | Swart, Marcel | ADF; 2019; 304 | Single point | - | - | |||||
20-Oct-2023 | ts_ts2-sc-c-stilbene_2_5_2219388_out | Swart, Marcel | ADF; 2019; 304 | Single point Quild | 4. 2. 1 | TZ2P | - | ||||
20-Oct-2023 | ts_ic-t-stilbene_2_5_2219610_out | Swart, Marcel | ADF; 2019; 304 | Single point Quild | 4. 2. 1 | TZ2P | - | ||||
20-Oct-2023 | opt_ic-cons_2_3_2219332_out | Swart, Marcel | ADF; 2019; 304 | Single point Quild | 4. 2. 1 | TZ2P | - | ||||
20-Oct-2023 | ts_sc-2sty_2_3_2219393_out | Swart, Marcel | ADF; 2019; 304 | Single point Quild | 4. 2. 1 | TZ2P | - | ||||
20-Oct-2023 | ts_ic-sty_2_5_2219358_out | Swart, Marcel | ADF; 2019; 304 | Single point Quild | 4. 2. 1 | TZ2P | - | ||||
20-Oct-2023 | ts_ic-CH_2_3_2219337_out | Swart, Marcel | ADF; 2019; 304 | Single point Quild | 4. 2. 1 | TZ2P | - | ||||
20-Oct-2023 | frq_sc_0_1_2219918_out | Swart, Marcel | ADF; 2019; 304 | Single point | 4. 2. 1 | TZ2P | - | ||||
20-Oct-2023 | frq_CHol_0_1_1246666_out | Swart, Marcel | ADF; 2019; 304 | Single point | 4. 2. 1 | TZ2P | - |
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- 280 S12g-x PBEc
- 201 4. 2. 1
- 28 DFT
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