Browsing by Subject Rhenium
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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 16-Aug-2024 | /Acid_base_properties 8_waters | Bandeira, Nuno | Orca; 5.0.4; RELEASE | Single point | DFT | - | -610.87115686; Eh | |||
 | 16-Aug-2024 | /Acid_base_properties Deprotonated_TEOA | Bandeira, Nuno | Orca; 5.0.4; RELEASE | Single point | DFT | - | -516.86069106; Eh | |||
 | 16-Aug-2024 | /Acid_base_properties hydronium | Bandeira, Nuno | Orca; 5.0.4; RELEASE | Single point | DFT | - | -611.32466218; Eh | |||
 | 16-Aug-2024 | /Acid_base_properties protonated_DMF | Bandeira, Nuno | Orca; 5.0.4; RELEASE | Single point | DFT | - | -496.83910705; Eh | |||
 | 16-Aug-2024 | /Acid_base_properties Re(L1)(CO)3(HOCH2CH2NR2)_+_ | Bandeira, Nuno | Orca; 5.0.4; RELEASE | Single point | DFT | x2c-tzvpall | -20616.01650465; Eh | |||
 | 16-Aug-2024 | /Acid_base_properties Re(L1)(CO)3(OCH2CH2NR2) | Bandeira, Nuno | Orca; 5.0.4; RELEASE | Single point | DFT | x2c-tzvpall | - | |||
 | 16-Aug-2024 | /Acid_base_properties TEOAH | Bandeira, Nuno | Orca; 5.0.4; RELEASE | Single point | DFT | - | -517.39278293; Eh | |||
 | 16-Aug-2024 | /Acid_base_properties Two_DMF_molecules | Bandeira, Nuno | Orca; 5.0.4; RELEASE | Single point | DFT | - | -496.38227746; Eh | |||
 | 16-Aug-2024 | /Emission_properties SOC_Root_0_Ground_State | Bandeira, Nuno | Orca; 5.0; STABLE | Single point | TDDFT | x2c-tzvpall | -20559.95404134; Eh | |||
 | 16-Aug-2024 | /Emission_properties SOC_Root_0_ground_state_ | Bandeira, Nuno | Orca; 5.0; STABLE | Single point | TDDFT | x2c-tzvpall | -20346.71615019; Eh | |||
 | 16-Aug-2024 | /Emission_properties SOC_Root_11_Geometry | Bandeira, Nuno | Orca; 5.0; STABLE | Single point | TDDFT | x2c-tzvpall | -20346.70780209; Eh | |||
 | 16-Aug-2024 | /Emission_properties SOC_Root_44_Geometry | Bandeira, Nuno | Orca; 5.0; STABLE | Single point | TDDFT | x2c-tzvpall | -20559.94692370; Eh | |||
 | 16-Aug-2024 | /Emission_properties SOC_Root_44_Geometry_ | Bandeira, Nuno | Orca; 5.0; STABLE | Single point | TDDFT | x2c-tzvpall | -20346.71015187; Eh | |||
 | 16-Aug-2024 | /Emission_properties SOC_Root_8_Geometry | Bandeira, Nuno | Orca; 5.0; STABLE | Single point | TDDFT | x2c-tzvpall | -20559.93696232; Eh | |||
 | 16-Aug-2024 | /Reaction/Insertion_of_CO2 Intermediate | Bandeira, Nuno | Orca; 5.0; STABLE | Single point | DFT | x2c-tzvpall | -20804.02052571; Eh | |||
 | 16-Aug-2024 | /Reaction/Insertion_of_CO2 Reactant_G | Bandeira, Nuno | Orca; 5.0; STABLE | Single point | DFT | x2c-tzvpall | -20804.00737528; Eh | |||
 | 16-Aug-2024 | /Reaction/Insertion_of_CO2 Species_H | Bandeira, Nuno | Orca; 5.0; STABLE | Single point | DFT | x2c-tzvpall | -20804.02018313; Eh | |||
 | 16-Aug-2024 | /Reaction/Insertion_of_CO2 TS1 | Bandeira, Nuno | Orca; 5.0; STABLE | Single point | DFT | x2c-tzvpall | -20804.00855941; Eh | |||
 | 16-Aug-2024 | /Reaction/Insertion_of_CO2 TS2 | Bandeira, Nuno | Orca; 5.0; STABLE | Single point | DFT | x2c-tzvpall | -20803.99379949; Eh | |||
 | 16-Aug-2024 | /Reduction 1e-_reduction | Bandeira, Nuno | Orca; 5.0; STABLE | Single point | DFT | x2c-tzvpall | -20346.82089492; Eh |