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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 6-Sep-2024 | /B3LYP/PMo P00Mo03O10-1H | Buils, Jordi | ADF; 2019 | Single point | B3LYP | TZP | - | |||
 | 6-Sep-2024 | /B3LYP/PMo P00Mo03O09-1H | Buils, Jordi | ADF; 2019 | Single point | B3LYP | TZP | - | |||
 | 18-Jun-2024 | /Transition_states/Co/0001 2224-2122 | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Improved Dimer Method | DFT | - | - | |||
 | 18-Jun-2024 | /Transition_states/Co/0001 2302-2202 | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Improved Dimer Method | DFT | - | - | |||
 | 6-Sep-2024 | /M06L/Ta Ta08O25-4H | Buils, Jordi | ADF; 2019 | Single point | M06-L == Not Default == | TZP | - | |||
 | 9-May-2024 | /Cu/BS2/PCF3_3 TMTS | Jover Modrego, Jesús | Gaussian; 09; ES64L-G09RevD.01 | Single point Structure | RB3LYP | GEN | -3479.6775253; Eh | |||
 | 9-May-2024 | /Cu/BS2/PCF3_3 OATS | Jover Modrego, Jesús | Gaussian; 09; ES64L-G09RevD.01 | Single point Structure | RB3LYP | GEN | -6032.9810879; Eh | |||
 | 9-May-2024 | /Cu/BS2/PCF3_3 B0 | Jover Modrego, Jesús | Gaussian; 09; ES64L-G09RevD.01 | Single point Structure | RB3LYP | GEN | -6924.331263; Eh | |||
 | 9-May-2024 | /Cu/BS2/PCF3_3 B2 | Jover Modrego, Jesús | Gaussian; 09; ES64L-G09RevD.01 | Single point Structure | RB3LYP | GEN | -3479.6982245; Eh | |||
 | 9-May-2024 | /Cu/BS2/PCF3_3 B3 | Jover Modrego, Jesús | Gaussian; 09; ES64L-G09RevD.01 | Single point Structure | RB3LYP | GEN | -3227.0690626; Eh |
Results 75511-75520 of 104126 (Search time: 0.046 seconds).
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Subject
- 13599 Heterogeneous catalysis
- 12448 Adsorption
- 12178 Transition metals
- 7049 Transition states
- 4273 Supramolecular chemistry
- 4255 Nanostructures
- 4250 Electrochemical CO₂ reduction
- 4232 Conformation analysis
- 4232 N-Oxides
- 3932 Copper
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