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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 20-Sep-2021 | 5c | Borowski, Tomasz | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | UwB97XD | DEF2TZVP | - | |||
 | 23-Jun-2020 | 6 | Miłaczewska, Anna | Gaussian; 09; ES64L-G09RevE.01 | Single point Structure | UB3LYP | GEN | -992.6313176; Eh | |||
 | 20-Sep-2021 | 6 | Borowski, Tomasz | Gaussian; 16; ES64L-G16RevA.03 | Single point Minimum | RwB97XD | DEF2TZVP | -935.855917266; Eh | |||
 | 6-Nov-2017 | 6_Fe | Borowski, Tomasz | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | ONIOM; B3LYP; AMBER | - | - | |||
 | 30-Oct-2017 | 6_Ni | Borowski, Tomasz | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | ONIOM; B3LYP; AMBER | - | - | |||
 | 23-Jun-2020 | 6_prim | Miłaczewska, Anna | Gaussian; 09; ES64L-G09RevE.01 | Single point Structure | RB3LYP | GEN | -916.121686; Eh | |||
 | 20-Sep-2021 | 6a | Borowski, Tomasz | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RwB97XD | DEF2TZVP | -1087.44020178; Eh | |||
 | 23-Jun-2020 | 6B | Miłaczewska, Anna | Gaussian; 09; ES64L-G09RevE.01 | Single point Structure | RB3LYP | GEN | -915.6718812; Eh | |||
 | 6-Nov-2017 | 7_Fe | Borowski, Tomasz | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | ONIOM; B3LYP; AMBER | - | - | |||
 | 30-Oct-2017 | 7_Ni | Borowski, Tomasz | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | ONIOM; B3LYP; AMBER | - | - | |||
 | 23-Jun-2020 | 7B | Miłaczewska, Anna | Gaussian; 09; ES64L-G09RevE.01 | Single point Structure | RB3LYP | GEN | -915.6700635; Eh | |||
 | 6-Nov-2017 | 8_Fe | Borowski, Tomasz | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | ONIOM; B3LYP; AMBER | - | - | |||
 | 30-Oct-2017 | 8_Ni | Borowski, Tomasz | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | ONIOM; B3LYP; AMBER | - | - | |||
 | 6-Nov-2017 | 9_Fe | Borowski, Tomasz | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | ONIOM; B3LYP; AMBER | - | - | |||
 | 30-Oct-2017 | 9_Ni | Borowski, Tomasz | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | ONIOM; B3LYP; AMBER | - | - | |||
 | 21-May-2019 | A1 | Artigas, Albert | Gaussian; 09; ES64L-G09RevE.01 | Single point Structure | RM06L | cc-pVTZ | -3674.5569707; Eh | |||
 | 27-Jul-2021 | A1 | vila, jordi | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RM06L | CC-PVTZ GEN | -3092.317148; Eh | |||
 | 26-Oct-2022 | A1 | vila, jordi | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RwB97XD | CC-PVTZ GEN | -5001.6800311; Eh | |||
| 18-Oct-2023 | A1 | diaz, alex | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | CC-PVDZ GEN | -2767.82055848; Eh | |||
| 27-Feb-2024 | A1 | diaz, alex | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | CC-PVDZ GEN | -2767.82055848; Eh |