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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 19-May-2016 | Ag2O-vacancy | García, Rodrigo | vasp; 5.3.5; 31Mar14 (build May 07 2014 16:01:45) complex | Geometry optimization | - | - | -335.03055947; eV | |||
 | 1-Dec-2017 | /Mechanisms/Alternative_Mechanisms/Chelate_EpOH/1Al_Oh/Scan/Next/Reverse_FAIL Reverse_FAIL | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RwB97XD | - | -2026.91680686; Eh | |||
 | 1-Dec-2017 | /Mechanisms/Alternative_Mechanisms/Chelate_EpOH/1Al_Oh_Ep/Scan_H Scan_H | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RwB97XD | - | -1837.89522572; Eh | |||
 | 1-Dec-2017 | /Mechanisms/Alternative_Mechanisms/Chelate_EpOH/1Al_Oh_Ep/Alkoxide Alkoxide | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RwB97XD | - | -1838.30235967; Eh | |||
 | 1-Dec-2017 | /Mechanisms/Alternative_Mechanisms/Chelate_EpOH/1Al_Oh/Scan/Next Next | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RwB97XD | - | -2026.89949480; Eh | |||
 | 1-Dec-2017 | /Mechanisms/OEp_Insertion/Bimetallic/L_Carbonate L_Carbonate | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RwB97XD | - | -3865.27154784; Eh | |||
 | 1-Dec-2017 | /Mechanisms/Alternative_Mechanisms/Chelate_EpOH/1Al_Oh/Scan_2D/Zoom_SmallBasis/Guess/Opt | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | - | - | -2026.42689522; Eh | |||
 | 1-Dec-2017 | /Mechanisms/Alternative_Mechanisms/Chelate_EpOH/1Al_Oh/Scan_2D/Scan_1D/Guess/Restart | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | - | - | -2026.87969986; Eh | |||
 | 1-Dec-2017 | /Mechanisms/Alternative_Mechanisms/Chelate_EpOH/1Al_Oh/Scan_2D/Scan_1D/Guess Guess | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | - | - | -2026.87993693; Eh | |||
 | 1-Dec-2017 | /Mechanisms/Alternative_Mechanisms/Chelate_EpOH/1Al_Oh_Ep/Hemi_Carb/Frozen Frozen | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | - | - | -2026.87243480; Eh |
Results 10541-10550 of 104079 (Search time: 0.008 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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