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. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 23-Jul-2018 | /cis2butene/Pt/100/1H C4H8 | Navarro-Ruiz, Javier; Cornu, Damien | vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex | Geometry optimization | DFT | - | -299.91740451; eV | |||
 | 8-May-2017 | Pd-5-13 | García Muelas, Rodrigo | vasp; 5.3.3; 18Dez12 (build Jan 30 2013 18:03:31) complex | Geometry optimization | - | - | -278.95359782; eV | |||
 | 8-May-2017 | Ru-5-02 | García Muelas, Rodrigo | vasp; 5.3.3; 18Dez12 (build Apr 2 2013 14:53:31) complex | Improved Dimer Method | - | - | -355.62541976; eV | |||
 | 23-Aug-2018 | /ni4p3_ni5p4/ts_methyl_but_ol_P_Ni_site c2h6 | Li, Qiang | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -940.80026742; eV | |||
 | 1-Dec-2017 | /Mechanisms/OH_Insertion/Monometallic/OH_Insertion__Water_Concerted/Prod_Isom/EnsembleBnN_OCC | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB97D3 | - | -783.620041602; Eh | |||
 | 1-Dec-2017 | /Mechanisms/OH_Insertion/Monometallic/OH_Insertion_SN1/Retention/TS_Isom TS_Isom | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RwB97XD | - | -2103.31116217; Eh | |||
 | 1-Dec-2017 | /Mechanisms/OH_Insertion/Monometallic/OH_Insertion_SN1/Inversion/Aldehyde_Formation | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RwB97XD | - | -2103.31769331; Eh | |||
 | 1-Dec-2017 | /Mechanisms/OH_Insertion/Monometallic/OH_Insertion__Water_Concerted/Prod_Isom/CC_Alk | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB97D3 | - | -456.276132820; Eh | |||
 | 1-Dec-2017 | /Mechanisms/OH_Insertion/Monometallic/OH_Insertion_Gly_coCat/Carbonate Carbonate | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RwB97XD | - | -2026.90015428; Eh | |||
 | 1-Dec-2017 | /Mechanisms/OH_Insertion/Monometallic/Scans/Scan_FC_H_1Al Scan_FC_H_1Al | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RwB97XD | - | -2026.93784475; Eh |
Results 22961-22970 of 104508 (Search time: 0.013 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 >