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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/OEp_Insertion/Monometallic/TS_Isom TS_Isom | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RwB97XD | - | -2294.79829989; Eh | |||
 | 1-Dec-2017 | /Mechanisms/OEp_Insertion/Bimetallic/Carbonate Carbonate | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RwB97XD | - | -3865.26608367; Eh | |||
 | 1-Dec-2017 | /Mechanisms/Alternative_Mechanisms/Chelate_EpOH/1Al_Oh/Scan_2D/Freq/OPT_FAIL OPT_FAIL | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | - | - | -2026.42660486; Eh | |||
 | 1-Dec-2017 | /Mechanisms/OEp_Insertion/Bimetallic/TS_RO TS_RO | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RwB97XD | - | -3676.64537380; Eh | |||
 | 1-Dec-2017 | /Mechanisms/Alternative_Mechanisms/Chelate_EpOH/1Al_Oh/Scan/Zoom/Guess_FAIL Guess_FAIL | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | - | - | -2026.84435150; Eh | |||
 | 1-Dec-2017 | /Mechanisms/Alternative_Mechanisms/Chelate_EpOH/1Al_Oh_Ep/Chelate Chelate | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RwB97XD | - | -1838.31984699; Eh | |||
 | 1-Dec-2017 | /Mechanisms/OEp_Insertion/Bimetallic/Scan_Insertion2/Zoom/Guess Guess | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RwB97XD | - | -3864.40416884; Eh | |||
 | 1-Dec-2017 | /Mechanisms/OEp_Insertion/Bimetallic/Scan_Insertion2 Scan_Insertion2 | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RwB97XD | - | -3864.40987576; Eh | |||
 | 1-Dec-2017 | /Mechanisms/OEp_Insertion/Bimetallic/Ensemble_CO2 Ensemble_CO2 | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RwB97XD | - | -3865.26817066; Eh | |||
 | 1-Dec-2017 | /Mechanisms/OEp_Insertion/Bimetallic/Scan_Insertion2/Guess/Freq Freq | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RwB97XD | - | -3864.40417162; 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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