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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
6-Nov-2017 | 5_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 | TS3bis7_Fe | Borowski, Tomasz | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | ONIOM; B3LYP; AMBER | - | - | ||||
6-Nov-2017 | 3bis_Fe | Borowski, Tomasz | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | ONIOM; B3LYP; AMBER | - | - | ||||
6-Nov-2017 | TS1011_Fe | Borowski, Tomasz | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | ONIOM; B3LYP; AMBER | - | - | ||||
6-Nov-2017 | TS23_Fe | Borowski, Tomasz | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | ONIOM; B3LYP; AMBER | - | - | ||||
6-Nov-2017 | TS12_Fe | Borowski, Tomasz | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | ONIOM; B3LYP; AMBER | - | - | ||||
6-Nov-2017 | 4_Fe | Borowski, Tomasz | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | ONIOM; B3LYP; AMBER | - | - | ||||
12-Dec-2023 | TS2 | Borowski, Tomasz | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | ONIOM; B3LYP; AMBER | DUMMY MIXED | -414.8376267; Eh | ||||
12-Dec-2023 | TS1 | Borowski, Tomasz | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | ONIOM; B3LYP; AMBER | DUMMY MIXED | -427.0197216; Eh |
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