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-ts1 | García, Rodrigo | vasp; 5.3.5; 31Mar14 (build May 07 2014 16:01:45) complex | Geometry optimization | - | - | -403.43886364; eV | |||
 | 1-Dec-2017 | /Mechanisms/OH_Insertion/Monometallic/OH_Insertion_SN1/Retention/Carb_H2O Carb_H2O | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RwB97XD | - | -2103.35731139; Eh | |||
 | 1-Dec-2017 | /Mechanisms/OH_Insertion/Monometallic/OH_Insertion__Water_Concerted/Linear_Carb Linear_Carb | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB97D3 | - | -2026.35201185; Eh | |||
 | 1-Dec-2017 | /Mechanisms/OH_Insertion/Monometallic/OH_Insertion__Water_Concerted/Prod_Isom/BnNH2 | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB97D3 | - | -326.791011346; Eh | |||
 | 1-Dec-2017 | /Mechanisms/OH_Insertion/Monometallic/OH_Insertion_NoWater/IC IC | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RwB97XD | - | -1838.32464845; Eh | |||
 | 1-Dec-2017 | /Mechanisms/OH_Insertion/Monometallic/OH_Insertion_SN1/Inversion/Carb_H2O Carb_H2O | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RwB97XD | - | -2103.39293450; Eh | |||
 | 1-Dec-2017 | /Mechanisms/OH_Insertion/Monometallic/OH_Insertion_SN1/Retention Retention | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RwB97XD | - | -2103.30950867; Eh | |||
 | 1-Dec-2017 | /Mechanisms/OH_Insertion/Monometallic/OH_Insertion__Water_Concerted/Carbonate/Frozen_OAl | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB97D3 | - | -2102.79504799; Eh | |||
 | 1-Dec-2017 | /Mechanisms/OH_Insertion/Monometallic/OH_Insertion_Water_SN2/TS_Insertion TS_Insertion | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RwB97XD | - | -2026.89150800; Eh | |||
 | 1-Dec-2017 | /Mechanisms/OH_Insertion/Monometallic/OH_Insertion_NoWater/Carbonate_Isom Carbonate_Isom | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RwB97XD | - | -2026.91892769; Eh |
Results 22651-22660 of 104508 (Search time: 0.014 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 >