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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/OH_Insertion/Monometallic/OH_Insertion_Gly_coCat/TS_Insertion TS_Insertion | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RwB97XD | - | -2026.89152259; Eh | |||
 | 1-Dec-2017 | /Mechanisms/OH_Insertion/Monometallic/OH_Insertion_Water_SN2/TS_Insertion TS_Insertion | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RwB97XD | - | -2026.89150800; Eh | |||
 | 1-Dec-2017 | /Mechanisms/OH_Insertion/Monometallic/OH_Insertion__Water_Concerted/Prod_Isom/Ep_Alk | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB97D3 | - | -267.702623010; Eh | |||
 | 1-Dec-2017 | /Mechanisms/OH_Insertion/Monometallic/OH_Insertion_NoWater/FC_H FC_H | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RwB97XD | - | -2026.94080460; Eh | |||
 | 1-Dec-2017 | /Mechanisms/OH_Insertion/Monometallic/OH_Insertion__Water_Concerted/Prod_Isom/TS_Isom | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RB97D3 | - | -456.266703866; Eh | |||
 | 1-Dec-2017 | /Mechanisms/OH_Insertion/Monometallic/OH_Insertion_SN1/Retention Retention | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RwB97XD | - | -2103.30950867; Eh | |||
 | 1-Dec-2017 | /Mechanisms/OH_Insertion/Monometallic/OH_Insertion__Water_Concerted/Reactants/Water | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB97D3 | - | -76.4147654404; Eh | |||
 | 1-Dec-2017 | /Mechanisms/OH_Insertion/Monometallic/OH_Insertion_SN1/Inversion/Carb_H2O Carb_H2O | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RwB97XD | - | -2103.39293450; Eh | |||
 | 1-Dec-2017 | /Mechanisms/OH_Insertion/Monometallic/OH_Insertion_NoWater/Carbonate_Isom Carbonate_Isom | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RwB97XD | - | -2026.91892769; Eh | |||
 | 1-Dec-2017 | /Mechanisms/OH_Insertion/Monometallic/OH_Insertion__Water_Concerted/Carbonate/Frozen_OAl | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB97D3 | - | -2102.79504799; 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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