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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/TS_CC_Tests/TS_H/After After | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RwB97XD | - | -2026.89432059; Eh | |||
 | 1-Dec-2017 | /Mechanisms/Side_Intermediates/Carb_HBond_OEp_HL/Scan_CC/Zoom Zoom | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RwB97XD | - | -2026.48126810; Eh | |||
 | 1-Dec-2017 | /Mechanisms/Side_Intermediates/Ens_IC_OH_CO2 Ens_IC_OH_CO2 | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RwB97XD | - | -2026.91730629; Eh | |||
 | 1-Dec-2017 | /Mechanisms/Alternative_Mechanisms/Open_Ligand/Carbonate Carbonate | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RwB97XD | - | -2026.88606549; Eh | |||
 | 1-Dec-2017 | /Mechanisms/Alternative_Mechanisms/Open_Ligand/Scan_CC/Zoom Zoom | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Single point Minimum | RwB97XD | - | -2026.89080534; Eh | |||
 | 1-Dec-2017 | /Mechanisms/Side_Intermediates/TS_Isom_Alk/Guess Guess | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RwB97XD | - | -2026.43184222; Eh | |||
 | 1-Dec-2017 | /Mechanisms/Alternative_Mechanisms/Open_Ligand/TS_CC_Tests/TS_H/Before Before | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | - | - | -2026.93902353; Eh | |||
 | 1-Dec-2017 | /Mechanisms/Alternative_Mechanisms/Open_Ligand/Carbonate/Scan2/Next Next | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | - | - | -2026.38470011; Eh | |||
 | 1-Dec-2017 | /Mechanisms/Reactants/CO2 CO2 | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RwB97XD | - | -188.578652620; Eh | |||
 | 1-Dec-2017 | /Mechanisms/Alternative_Mechanisms/Open_Ligand/Carbonate_Oh/Scan_FAIL Scan_FAIL | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RwB97XD | - | -2026.46318456; Eh |
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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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