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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 23-Jun-2020 | 2 | Miłaczewska, Anna | Gaussian; 09; ES64L-G09RevE.01 | Single point Structure | UB3LYP | GEN | -3393.6171856; Eh | |||
 | 10-Apr-2024 | /2_1 frq_opt_w_al_2cis | Martins, Frederico | Orca; 5.0.4; RELEASE | Single point Minimum | DFT | def2-TZVP | -7840.57448895; Eh | |||
| 10-Apr-2024 | /2_1 frq_opt_w_al_2trans | Martins, Frederico | Orca; 5.0.4; RELEASE | Single point | DFT | def2-TZVP | -7840.57126419; Eh | |||
 | 6-Nov-2017 | 2_Fe | Borowski, Tomasz | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | ONIOM; B3LYP; AMBER | - | - | |||
 | 30-Oct-2017 | 2_Ni | Borowski, Tomasz | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | ONIOM; B3LYP; AMBER | - | - | |||
| 18-Oct-2023 | 2a | diaz, alex | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | CC-PVDZ | -1159.73333889; Eh | |||
| 27-Feb-2024 | 2a | diaz, alex | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | CC-PVDZ | -1159.73333889; Eh | |||
| 27-Feb-2024 | 2a | diaz, alex | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | CC-PVDZ | -1159.73333889; Eh | |||
 | 5-Jul-2022 | 2a-catalyst | Besalú-Sala, Pau | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | UM06L | DEF2SVP | -2237.4478241; Eh | |||
 | 5-Jul-2022 | 2a-RC | Besalú-Sala, Pau | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | UM06L | DEF2SVP | -2470.68824498; Eh | |||
 | 27-Jul-2021 | 2a_dmad | vila, jordi | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RM06L | CC-PVTZ | -533.2034154; Eh | |||
 | 5-Jul-2022 | 2a_product | Besalú-Sala, Pau | Gaussian; 16; ES64L-G16RevB.01 | Geometry optimization Minimum | UM06L | DEF2SVP | -2470.71783301; Eh | |||
 | 5-Jul-2022 | 2a_TS_HAT | Besalú-Sala, Pau | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization TS | UM06L | DEF2SVP | -2470.66961972; Eh | |||
 | 23-Jun-2020 | 2B | Miłaczewska, Anna | Gaussian; 09; ES64L-G09RevE.01 | Single point Structure | UB3LYP | GEN | -3393.2626408; Eh | |||
 | 5-Jul-2022 | 2b_Catalyst | Besalú-Sala, Pau | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | UM06L | DEF2SVP | -2237.4515816; Eh | |||
 | 5-Jul-2022 | 2b_product | Besalú-Sala, Pau | Gaussian; 16; ES64L-G16RevB.01 | Geometry optimization Minimum | UM06L | DEF2SVP | -2470.70149987; Eh | |||
 | 5-Jul-2022 | 2b_reactant_complex | Besalú-Sala, Pau | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | UM06L | DEF2SVP | -2470.68959992; Eh | |||
 | 5-Jul-2022 | 2b_TS_HAT | Besalú-Sala, Pau | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization TS | UM06L | DEF2SVP | -2470.66278445; Eh | |||
 | 29-Apr-2024 | /2F-CHD/crossed/TS/antiferro FeIIIOH_2F-CHD_Br_CROSSED_TS_antiferro | Wojdyła, Zuzanna | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | UB3LYP | DEF2SVP | -5115.43622702; Eh | |||
 | 29-Apr-2024 | /2F-CHD/crossed/TS/antiferro FeIIIOH_2F-CHD_carboxylate_tethered_CROSSED_TS_antiferro | Wojdyła, Zuzanna | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | UB3LYP | DEF2SVP | -2729.38181040; Eh |