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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 25-Oct-2023 | /PathC TSC4C5 | Lledó, Agustí | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization TS | RM06 | CC-PVDZ | -3487.86546197; Eh | |||
 | 25-Oct-2023 | /PathC TSA4C4 | Lledó, Agustí | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization TS | RM06 | CC-PVDZ | -3487.85960919; Eh | |||
 | 25-Oct-2023 | /PathC C5 | Lledó, Agustí | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RM06 | CC-PVDZ | -3487.88344952; Eh | |||
 | 25-Oct-2023 | /PathC C4 | Lledó, Agustí | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RM06 | CC-PVDZ | -3487.89198879; Eh | |||
 | 29-May-2024 | /long-FOMe-X-OMe fwd_frq_ts_FOMe-gamma-mixOB-pA_1_2_1286008_out | Swart, Marcel | ADF; 2019; 304 | Single point Quild | S12g-x PBEc | TZ2P | - | |||
| 29-May-2024 | /long-FOMe-X-F rev_frq_ts_FOMe-ipso-AO-pA_1_2_1286302_out | Swart, Marcel | ADF; 2019; 304 | Single point Quild | S12g-x PBEc | TZ2P | - | |||
| 29-May-2024 | /long-FOMe-X-F fwd_frq_ts_FOMe-ipso-FG-pA_1_2_1285284_out | Swart, Marcel | ADF; 2019; 304 | Single point Quild | S12g-x PBEc | TZ2P | - | |||
| 29-May-2024 | /long-FOMe-X-OMe frq_ts_FOMe-ipso-OF-pA_1_2_1285895_out | Swart, Marcel | ADF; 2019; 304 | Single point | 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-F rev_frq_ts_FOMe-gamma-BC-pA_1_2_1304159_out | Swart, Marcel | ADF; 2019; 304 | Single point Quild | S12g-x PBEc | TZ2P | - |
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- 95 S12g-x PBEc
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