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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 23-Jun-2020 | 1 | Miłaczewska, Anna | Gaussian; 09; ES64L-G09RevE.01 | Single point Structure | UB3LYP | GEN | -3393.610892; Eh | |||
 | 18-Oct-2022 | 1-butene | Besalú-Sala, Pau | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RHF | AUG-CC-PVDZ | -156.1236944; Eh | |||
 | 6-Nov-2017 | 10_Fe | Borowski, Tomasz | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | ONIOM; B3LYP; AMBER | - | - | |||
 | 30-Oct-2017 | 10_Ni | Borowski, Tomasz | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | ONIOM; B3LYP; AMBER | - | - | |||
 | 6-Nov-2017 | 11_Fe | Borowski, Tomasz | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | ONIOM; B3LYP; AMBER | - | - | |||
 | 30-Oct-2017 | 11_Ni | Borowski, Tomasz | Gaussian; 09 | Single point Structure | ONIOM; B3LYP; AMBER | - | - | |||
 | 30-Oct-2017 | 11_Ni_update | Borowski, Tomasz | Gaussian; 09; ES64L-G09RevE.01 | Single point Structure | ONIOM; B3LYP; AMBER | - | -2796.45501746; Eh | |||
 | 10-Apr-2024 | /1_1 es_opt148_w_b | Martins, Frederico | Orca; 5.0.4; RELEASE | Geometry optimization | DFT | def2-TZVP | -4924.23635760; Eh | |||
| 10-Apr-2024 | /1_1 explsolv_opt_w_al | Martins, Frederico | Orca; 5.0.4; RELEASE | Geometry optimization | DFT | def2-TZVP | -5141.97216357; Eh | |||
| 10-Apr-2024 | /1_1 explsolv_opt_w_b | Martins, Frederico | Orca; 5.0.4; RELEASE | Geometry optimization | DFT | def2-TZVP | -4924.23781123; Eh | |||
| 10-Apr-2024 | /1_1 frq_es_opt148_w_b_1_inp | Martins, Frederico | Orca; 5.0.4; RELEASE | Single point Minimum | DFT | def2-TZVP | -4924.34966579; Eh | |||
| 10-Apr-2024 | /1_1 frq_explsolv_opt_w_al | Martins, Frederico | Orca; 5.0.4; RELEASE | Single point Minimum | DFT | def2-TZVP | -5142.01056659; Eh | |||
| 10-Apr-2024 | /1_1 frq_explsolv_opt_w_b | Martins, Frederico | Orca; 5.0.4; RELEASE | Single point Minimum | DFT | def2-TZVP | -4924.34553978; Eh | |||
 | 6-Nov-2017 | 1_Fe | Borowski, Tomasz | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | ONIOM; B3LYP; AMBER | - | - | |||
 | 30-Oct-2017 | 1_Ni | Borowski, Tomasz | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | ONIOM; B3LYP; AMBER | - | - | |||
 | 30-Oct-2017 | 1_Ni_m1 | Borowski, Tomasz | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | ONIOM; B3LYP; AMBER | - | - | |||
 | 30-Oct-2017 | 1_Ni_m5 | Borowski, Tomasz | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | ONIOM; B3LYP; AMBER | - | - | |||
 | 23-Jun-2020 | 1_prim | Miłaczewska, Anna | Gaussian; 09; ES64L-G09RevE.01 | Single point Structure | UB3LYP | GEN | -3393.6070859; Eh | |||
 | 26-Oct-2022 | 1a | vila, jordi | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RwB97XD | CC-PVTZ | -1185.0940145; Eh | |||
| 18-Oct-2023 | 1a | diaz, alex | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | CC-PVDZ | -1160.79568426; Eh |