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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 1-Dec-2017 | /Extra_Calculations/IC_Isomerization/Alkoxide Alkoxide | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RwB97XD | - | -1838.22053409; Eh | |||
 | 1-Dec-2017 | /Extra_Calculations/O_Al_BondAnalysis/THF/THF THF | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RwB97XD | - | -232.445189330; Eh | |||
 | 1-Dec-2017 | /Extra_Calculations/O_Al_BondAnalysis/Ox/Ox Ox | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RwB97XD | - | -193.101650878; Eh | |||
 | 1-Dec-2017 | /Extra_Calculations/M06_2X_Tests/Glycidol Glycidol | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RM062X | - | -268.296266125; Eh | |||
 | 1-Dec-2017 | /Mechanisms/OEp_Insertion/Monometallic/Methyl_Model/Scan_CC Scan_CC | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Single point Minimum | - | - | -2141.64600488; Eh | |||
 | 1-Dec-2017 | /Extra_Calculations/CCSD/TS TS | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | - | - | -2091.97714525; Eh | |||
 | 1-Dec-2017 | /Extra_Calculations/IC_Isomerization/Alkoxide/Zoom/Zoom_Zoom/Forward Forward | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RwB97XD | - | -1838.31611686; Eh | |||
 | 1-Dec-2017 | /Extra_Calculations/IC_Isomerization/Alkoxide/Zoom/Zoom_Zoom/Back Back | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RwB97XD | - | -1838.21230296; Eh | |||
 | 1-Dec-2017 | /Extra_Calculations/IC_Isomerization/Alkoxide2 Alkoxide2 | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RwB97XD | - | -1838.32536440; Eh | |||
 | 1-Dec-2017 | /Extra_Calculations/M06_2X_Tests/IC_M062X IC_M062X | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RM062X | - | -1838.18388589; 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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