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. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 19-May-2016 | Ag2O-clean | García, Rodrigo | vasp; 5.3.5; 31Mar14 (build May 07 2014 16:01:45) complex | Geometry optimization | - | - | -340.74979932; eV | |||
 | 22-May-2018 | /1-phenylphospholane_oxide_+_H3SiPh_in_toluene T7a_HHO2SiPh | Fianchini, Mauro | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RM062X | - | -1478.98566338; Eh | |||
 | 1-Dec-2017 | /Mechanisms/Side_Intermediates/Carb_HBond_OEp_HL Carb_HBond_OEp_HL | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RwB97XD | - | -2026.44890280; Eh | |||
 | 1-Dec-2017 | /Mechanisms/Side_Intermediates/Ens_Chelate_CO2/CO2_Bonded_Frozen CO2_Bonded_Frozen | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RwB97XD | - | -2026.42298926; Eh | |||
 | 1-Dec-2017 | /Mechanisms/Side_Intermediates/TS_CC_Down_OH/Modified_631G Modified_631G | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RwB97XD | - | -2026.40415609; Eh | |||
 | 1-Dec-2017 | /Mechanisms/Side_Intermediates/TS_CC_FreeAlk TS_CC_FreeAlk | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RwB97XD | - | -2026.82625673; Eh | |||
 | 1-Dec-2017 | /Mechanisms/Alternative_Mechanisms/Open_Ligand/Scan_CC Scan_CC | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | - | - | -2026.44086473; Eh | |||
 | 1-Dec-2017 | /Mechanisms/Side_Intermediates/HCarb_HBond_Ligand/Scan_CC Scan_CC | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RwB97XD | - | -2026.47240179; Eh | |||
 | 1-Dec-2017 | /Mechanisms/Side_Intermediates/Carb_HBond_HL_OEp Carb_HBond_HL_OEp | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RwB97XD | - | -2026.44913897; Eh | |||
 | 1-Dec-2017 | /Mechanisms/Side_Intermediates/Carb_Free_NoH/Scan_CC Scan_CC | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RwB97XD | - | -2026.83766758; Eh |
Results 22751-22760 of 104508 (Search time: 0.015 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 >