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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 | |||
![]() | 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 | |||
![]() | 27-Jul-2021 | 1a_Bisallene | vila, jordi | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RM06L | CC-PVTZ | -1185.2398541; Eh | |||
![]() | 23-Jun-2020 | 1B | Miłaczewska, Anna | Gaussian; 09; ES64L-G09RevE.01 | Single point Structure | UB3LYP | GEN | -3393.1867338; Eh | |||
![]() | 23-Jun-2020 | 2 | Miłaczewska, Anna | Gaussian; 09; ES64L-G09RevE.01 | Single point Structure | UB3LYP | GEN | -3393.6171856; 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 | - | - | |||
![]() | 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 |