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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 1-Dec-2017 | /Mechanisms/Alternative_Mechanisms/Open_Ligand/Carbonate_Oh/Scan_FAIL/Zoom Zoom | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RwB97XD | - | -2026.45949164; Eh | |||
 | 1-Dec-2017 | /Mechanisms/Alternative_Mechanisms/Open_Ligand/Carbonate/Scan_FC_FAIL/Zoom Zoom | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RwB97XD | - | -2026.40185720; Eh | |||
 | 1-Dec-2017 | /Mechanisms/Alternative_Mechanisms/Chelate_EpOH/1Al_Oh/TS_H/CC CC | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RwB97XD | - | -2026.92331475; Eh | |||
 | 1-Dec-2017 | /Mechanisms/Alternative_Mechanisms/Open_Ligand/Scan_CC/Zoom/Zoom_FAIL Zoom_FAIL | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | - | - | -2026.73762573; Eh | |||
 | 1-Dec-2017 | /Mechanisms/Alternative_Mechanisms/Open_Ligand/CC CC | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RwB97XD | - | -2026.88013265; Eh | |||
 | 22-May-2018 | /1-phenylphospholane_oxide_+_Theosilane_in_THF T4_Theosilane | Fianchini, Mauro | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RM062X | - | -1556.36556862; Eh | |||
 | 1-Dec-2017 | /Mechanisms/Alternative_Mechanisms/Chelate_EpOH/1Al_Oh/Scan_H Scan_H | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RwB97XD | - | -2026.49543085; Eh | |||
 | 8-May-2017 | Pt-1021 | García Muelas, Rodrigo | vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex | Geometry optimization | - | - | -305.58413568; eV | |||
 | 8-May-2017 | Pd-3-02 | García Muelas, Rodrigo | vasp; 5.3.3; 18Dez12 (build Jan 30 2013 18:03:31) complex | Geometry optimization | - | - | -287.22749335; eV | |||
 | 8-May-2017 | Ru-5-19 | García Muelas, Rodrigo | vasp; 5.3.3; 18Dez12 (build Apr 2 2013 14:53:31) complex | Improved Dimer Method | - | - | -349.15854235; eV |
Results 22791-22800 of 104508 (Search time: 0.014 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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