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. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 8-Oct-2019 | /Decarboxylation/M06_2X/Scan/Zoom/Zoom Zoom | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | - | 6-311G(D,P) | -456.862975767; Eh | |||
| 8-Oct-2019 | /Decarboxylation/M06_2X/Scan/Zoom Zoom | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | - | 6-311G(D,P) | -456.868645153; Eh | |||
| 8-Oct-2019 | /Racemization/TMA_Cat/M06_2X/Ensemble_Oriented Ensemble_Oriented | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RM062X | 6-311G(D,P) | -631.355030611; Eh | |||
| 8-Oct-2019 | /Racemization/TMA_Cat/B97_D3/Ensemble_Oriented Ensemble_Oriented | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB97D3 | 6-311G(D,P) | -631.245888405; Eh | |||
| 8-Oct-2019 | /Racemization/Al_Cat/Prod_Isom Prod_Isom | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RwB97XD | 6-311G(D,P) | -456.399339169; Eh | |||
| 8-Oct-2019 | /Racemization/TMA_Cat/M06_2X/GC_R GC_R | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RM062X | 6-311G(D,P) | -456.902150062; Eh | |||
| 8-Oct-2019 | /Racemization/TMA_Cat/PM6/TS1 TS1 | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RPM6 | VSTO-6G ZDO | -0.299241736265; Eh | |||
| 8-Oct-2019 | /Decarboxylation/M06_2X/TS/FAIL_FromZoom2 FAIL_FromZoom2 | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | - | 6-311G(D,P) | -456.752195714; Eh | |||
| 8-Oct-2019 | /Decarboxylation/M06_2X/Scan2/Scan_Frozen Scan_Frozen | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | - | 6-311G(D,P) | -456.854271286; Eh | |||
| 8-Oct-2019 | /Decarboxylation/M06_2X/Scan2 Scan2 | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Single point Minimum | - | 6-311G(D,P) | -456.873273765; Eh |
Results 34951-34960 of 103542 (Search time: 0.02 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 >