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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 19-Jul-2017 | /Hydrogen_substituent_(R=H)/Single_Points_Calculations I7-SP-H | Mudarra, Ángel Luís | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | LANL2DZ; 6-311++G(d,p) | -2194.96206539; Eh | ||||
| 19-Jul-2017 | /Hydrogen_substituent_(R=H)/Single_Points_Calculations TS6-SP-H | Mudarra, Ángel Luís | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | LANL2DZ; 6-311++G(d,p) | -2194.94234217; Eh | ||||
| 19-Jul-2017 | /Hydrogen_substituent_(R=H)/Single_Points_Calculations TS2-SP-H | Mudarra, Ángel Luís | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | LANL2DZ; 6-311++G(d,p) | -2194.91200510; Eh | ||||
| 19-Jul-2017 | /Hydrogen_substituent_(R=H)/Single_Points_Calculations TS8-SP-H | Mudarra, Ángel Luís | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | LANL2DZ; 6-311++G(d,p) | -2194.94386176; Eh | ||||
| 19-Jul-2017 | /Hydrogen_substituent_(R=H)/Single_Points_Calculations TS5-SP-H | Mudarra, Ángel Luís | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | LANL2DZ; 6-311++G(d,p) | -2194.92077311; Eh | ||||
| 19-Jul-2017 | /Hydrogen_substituent_(R=H)/Single_Points_Calculations TS3-SP-H | Mudarra, Ángel Luís | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | LANL2DZ; 6-311++G(d,p) | -2194.91422694; Eh | ||||
| 19-Jul-2017 | /Hydrogen_substituent_(R=H)/Single_Points_Calculations TS0-SP-H | Mudarra, Ángel Luís | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | UB3LYP | LANL2DZ; 6-311++G(d,p) | -2194.86914256; Eh | ||||
| 19-Jul-2017 | /Hydrogen_substituent_(R=H)/Single_Points_Calculations TS1-SP-H | Mudarra, Ángel Luís | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | UB3LYP | LANL2DZ; 6-311++G(d,p) | -2194.92039597; Eh | ||||
| 19-Jul-2017 | /Hydrogen_substituent_(R=H)/Single_Points_Calculations I9-SP-H | Mudarra, Ángel Luís | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | LANL2DZ; 6-311++G(d,p) | -2194.93834582; Eh | ||||
| 19-Jul-2017 | /Hydrogen_substituent_(R=H)/Single_Points_Calculations TS4-SP-H | Mudarra, Ángel Luís | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | LANL2DZ; 6-311++G(d,p) | -2194.91866430; Eh |
Results 9101-9110 of 103542 (Search time: 0.007 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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