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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 18-Apr-2023 | ts2_III-IVa_tBu_0_1 | Mollfulleda, Rosa | ADF; 2019; 304 | Single point Quild | S12g-x PBEc | TZ2P | - | |||
 | 18-Apr-2023 | ts2_III-IVb_BzCl2_0_1 | Mollfulleda, Rosa | ADF; 2019; 304 | Single point Quild | S12g-x PBEc | TZ2P | - | |||
 | 4-Mar-2019 | TS2_Ph_B3LYP_BS2 | Stanczak, Agnieszka | Gaussian; 09; AM64L-G09RevC.01 | Single point Structure | UB3LYP | - | - | |||
 | 4-Mar-2019 | TS2_Ph_B3LYP_PCM | Stanczak, Agnieszka | Gaussian; 09; AM64L-G09RevC.01 | Single point Structure | UB3LYP | - | - | |||
 | 4-Mar-2019 | TS2_Ph_TPSSh | Stanczak, Agnieszka | Gaussian; 09; AM64L-G09RevC.01 | Single point Structure | UTPSSh | - | - | |||
 | 4-Mar-2019 | TS2_Ph_wB97XD | Stanczak, Agnieszka | Gaussian; 09; AM64L-G09RevC.01 | Single point Structure | UwB97XD | - | - | |||
 | 23-Jun-2020 | TS2_prim | Miłaczewska, Anna | Gaussian; 09; ES64L-G09RevE.01 | Single point Structure | UB3LYP | GEN | -3393.6338414; Eh | |||
 | 4-Mar-2019 | TS2_TPSSh | Stanczak, Agnieszka | Gaussian; 09; AM64L-G09RevC.01 | Single point Structure | UTPSSh | - | - | |||
 | 4-Mar-2019 | TS2_wB97XD | Stanczak, Agnieszka | Gaussian; 09; AM64L-G09RevC.01 | Single point Structure | UwB97XD | - | - | |||
 | 6-Nov-2017 | TS2prim3prim_Fe | Borowski, Tomasz | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | ONIOM; B3LYP; AMBER | - | - | |||
 | 23-Jul-2021 | TS3 | montilla, marc | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RrevTPSSrevTPSS | DEF2TZVP | -2682.471094; Eh | |||
 | 23-Jun-2020 | TS3 | Miłaczewska, Anna | Gaussian; 09; ES64L-G09RevE.01 | Single point Structure | UB3LYP | GEN | -3393.6214609; Eh | |||
 | 6-Nov-2017 | TS34_Fe | Borowski, Tomasz | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | ONIOM; B3LYP; AMBER | - | - | |||
 | 6-Nov-2017 | TS39_Fe | Borowski, Tomasz | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | ONIOM; B3LYP; AMBER | - | - | |||
 | 12-Dec-2023 | TS3_ | Borowski, Tomasz | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | - | DUMMY | -3304.98803959; Eh | |||
 | 6-Nov-2017 | TS3bis7_Fe | Borowski, Tomasz | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | ONIOM; B3LYP; AMBER | - | - | |||
 | 6-Nov-2017 | TS3prim3bis_Fe | Borowski, Tomasz | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | ONIOM; B3LYP; AMBER | - | - | |||
 | 6-Nov-2017 | TS45_Fe | Borowski, Tomasz | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | ONIOM; B3LYP; AMBER | - | - | |||
 | 30-Oct-2017 | TS45_Ni | Borowski, Tomasz | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | ONIOM; B3LYP; AMBER | - | - | |||
 | 23-Jun-2020 | TS4_prim | Miłaczewska, Anna | Gaussian; 09; ES64L-G09RevE.01 | Single point Structure | UB3LYP | GEN | -3393.6446844; Eh |