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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 4-Mar-2019 | TS2_Cl_B3LYP_PCM | Stanczak, Agnieszka | Gaussian; 09; AM64L-G09RevC.01 | Single point Structure | UB3LYP | - | - | |||
 | 4-Mar-2019 | TS2_Cl_homo_B3LYP_BS2 | Stanczak, Agnieszka | Gaussian; 09; EM64L-G09RevC.01 | Single point Structure | UB3LYP | 6-31G; 6-311G* | -3372.91977753; Eh | |||
 | 4-Mar-2019 | TS2_Cl_homo_TPSSh | Stanczak, Agnieszka | Gaussian; 09; AM64L-G09RevC.01 | Single point Structure | UTPSSh | - | - | |||
 | 4-Mar-2019 | TS2_Cl_homo_wB97XD | Stanczak, Agnieszka | Gaussian; 09; AM64L-G09RevC.01 | Single point Structure | UwB97XD | - | -3371.52607678; Eh | |||
 | 4-Mar-2019 | TS2_Cl_Ph_B3LYP_BS2 | Stanczak, Agnieszka | Gaussian; 09; AM64L-G09RevC.01 | Single point Structure | UB3LYP | - | - | |||
 | 4-Mar-2019 | TS2_Cl_Ph_B3LYP_PCM | Stanczak, Agnieszka | Gaussian; 09; AM64L-G09RevC.01 | Single point Structure | UB3LYP | - | - | |||
 | 4-Mar-2019 | TS2_Cl_Ph_TPSSh | Stanczak, Agnieszka | Gaussian; 09; AM64L-G09RevC.01 | Single point Structure | UTPSSh | - | - | |||
 | 4-Mar-2019 | TS2_Cl_Ph_wB97XD | Stanczak, Agnieszka | Gaussian; 09; AM64L-G09RevC.01 | Single point Structure | UwB97XD | - | - | |||
 | 4-Mar-2019 | TS2_Cl_TPSSh | Stanczak, Agnieszka | Gaussian; 09; AM64L-G09RevC.01 | Single point Structure | UTPSSh | - | - | |||
 | 4-Mar-2019 | TS2_Cl_wB97XD | Stanczak, Agnieszka | Gaussian; 09; AM64L-G09RevC.01 | Single point Structure | UwB97XD | - | - | |||
 | 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 | - | - |