Search
Add filters:
Use filters to refine the search results.
Item hits:
| 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/Zoom/Zoom_Zoom/Forward/Guess/Opt_FAIL | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | - | - | -1838.26681706; Eh | |||
 | 1-Dec-2017 | /Extra_Calculations/TS_PM6 TS_PM6 | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RPM6 | - | -0.965854689372; Eh | |||
 | 1-Dec-2017 | /Extra_Calculations/Dimer/Carbonate/Frozen Frozen | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | - | - | -3596.85638493; Eh | |||
 | 1-Dec-2017 | /Mechanisms/OEp_Insertion/Monometallic/Methyl_Model/Scan_CC/Alter/Next Next | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RwB97XD | - | -2141.38736622; Eh | |||
 | 1-Dec-2017 | /Mechanisms/OEp_Insertion/Monometallic/Methyl_Model/Scan_Isom/Zoom Zoom | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RwB97XD | - | -2142.21244585; Eh | |||
 | 1-Dec-2017 | /Mechanisms/OEp_Insertion/Monometallic/Methyl_Model/Scan_Insertion/Next Next | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RwB97XD | - | -2141.70473151; Eh | |||
 | 1-Dec-2017 | /Extra_Calculations/tBu_Ligand/Carbonate_tBu Carbonate_tBu | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RwB97XD | - | -5012.16056413; Eh | |||
 | 1-Dec-2017 | /Extra_Calculations/CyclohexeneOx_Tests/From_Back/Scan Scan | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RwB97XD | - | -2219.49919538; Eh | |||
 | 1-Dec-2017 | /Extra_Calculations/IC_Isomerization/Alkoxide2/Zoom Zoom | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RwB97XD | - | -1838.32546697; Eh | |||
 | 1-Dec-2017 | /Extra_Calculations/M06_2X_Tests/Al Al | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RM062X | - | -1569.85395513; Eh |
Results 10701-10710 of 104079 (Search time: 0.008 seconds).
Discover
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
- next >