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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
18-Nov-2019 | Ti_d5d_Cp1 | Vlahovic, Filip | ADF; 2013; 01 | Single point | DFT | TZP | - | ||||
18-Nov-2019 | Ti_d5d_Cp2_EDA | Vlahovic, Filip | ADF; 2013; 01 | Single point | DFT | - | - | ||||
18-Nov-2019 | Ti_d5h_f1 | Vlahovic, Filip | ADF; 2013; 01 | Single point | DFT | TZP | - | ||||
30-Oct-2017 | M0_Orca | Borowski, Tomasz | Orca; 3.0.3; RELEASE | Single point | DFT | SV(P) | -2862.45069923; Eh | ||||
30-Oct-2017 | M1_Orca | Borowski, Tomasz | Orca; 3.0.2; RELEASE | Single point | DFT | SV(P) | -3892.11734351; Eh | ||||
30-Oct-2017 | M3_Orca | Borowski, Tomasz | Orca; 3.0.2; RELEASE | Single point | DFT | SV(P) | -3303.10200513; Eh | ||||
30-Oct-2017 | M2_Orca | Borowski, Tomasz | Orca; 3.0.3; RELEASE | Single point | DFT | SV(P) | -3739.35147842; Eh |
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- 86 Biomimetic
- 86 Caechol
- 86 Cathecholase
- 86 DFT
- 86 oxidation